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IFLAB-ZINC04170214

 MMsINC code: MMs02025016
Type: Ionized
Formula: C24H26N3O4+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(\O)/C=C/c2ccccc2)\C(=O)C1=O)c1cccn
c1
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/h1-10,17,22,28H,11-16H2/p+1/b9-8+,21-20+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -3.27526  SlogP: 1.0701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0740221  Sterimol/B1: 2.68407  Sterimol/B2: 3.85025  Sterimol/B3: 4.09942
  Sterimol/B4: 9.69303  Sterimol/L: 19.8727 
 
 Surface and Volume Properties
  Accessible surface: 718.959  Positive charged surface: 492.465  Negative charged surface: 226.495  Volume: 412
  Hydrophobic surface: 567.867  Hydrophilic surface: 151.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02025011
IFLAB-ZINC04170214