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IFLAB-ZINC04272082

 MMsINC code: MMs02033018
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1ccccc1CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2
InChI:   InChI=1/C24H25N3O4/c1-31-21-11-5-2-8-17(21)14-25-24(30)23(29)19-15-27(20-10-4-3-9-18(19)20)16-22(28)26-12-6-7-13-26/h2-5,8-11,15H,6-7,12-14,16H2,1H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -4.48351  SlogP: 3.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605105  Sterimol/B1: 2.39437  Sterimol/B2: 5.45637  Sterimol/B3: 6.91719
  Sterimol/B4: 6.93123  Sterimol/L: 20.3052 
 
 Surface and Volume Properties
  Accessible surface: 736.148  Positive charged surface: 492.689  Negative charged surface: 237.788  Volume: 407.25
  Hydrophobic surface: 620.988  Hydrophilic surface: 115.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.