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IFLAB-ZINC04170215

 MMsINC code: MMs02025017
Type: Neutral
Formula: C24H25N3O4
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)\C=C\c2ccccc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C24H25N3O4/c28-20(9-8-18-5-2-1-3-6-18)21-22(19-7-4-10-25-17-19)27(24(30)23(21)29)12-11-26-13-15-31-16-14-26/h1-10,17,21-22H,11-16H2/b9-8+/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -3.19799  SlogP: 1.8604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050007  Sterimol/B1: 3.59297  Sterimol/B2: 4.04849  Sterimol/B3: 4.42291
  Sterimol/B4: 6.30047  Sterimol/L: 20.4688 
 
 Surface and Volume Properties
  Accessible surface: 700.536  Positive charged surface: 441.814  Negative charged surface: 258.721  Volume: 400.5
  Hydrophobic surface: 569.943  Hydrophilic surface: 130.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02025021
IFLAB-ZINC04170215


MMs02025019
IFLAB-ZINC04170215


MMs02025022
IFLAB-ZINC04170215


MMs02025018
IFLAB-ZINC04170215


MMs02025020
IFLAB-ZINC04170215