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ENAMINE-ZINC02649496

 MMsINC code: MMs01274362
Type: Tautomer
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(NC(=O)c2ccccc2NC(=O)CNCCc2ccccc2)cc1
InChI:   InChI=1/C24H25N3O3/c1-30-20-13-11-19(12-14-20)26-24(29)21-9-5-6-10-22(21)27-23(28)17-25-16-15-18-7-3-2-4-8-18/h2-14,25H,15-17H2,1H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.20365  SlogP: 3.71827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254909  Sterimol/B1: 2.45332  Sterimol/B2: 3.09772  Sterimol/B3: 3.97503
  Sterimol/B4: 12.8474  Sterimol/L: 19.6818 
 
 Surface and Volume Properties
  Accessible surface: 740.905  Positive charged surface: 478.769  Negative charged surface: 262.137  Volume: 399.625
  Hydrophobic surface: 650.835  Hydrophilic surface: 90.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01274361
ENAMINE-ZINC02649496