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ENAMINE-ZINC02628131

 MMsINC code: MMs01260311
Type: Neutral
Formula: C24H25N3O4
SMILES:   O(C)c1cc2c(cc(cc2)C2(NC(=O)N(CC(=O)c3cc(n(C)c3C)C)C2=O)C)cc1
InChI:   InChI=1/C24H25N3O4/c1-14-10-20(15(2)26(14)4)21(28)13-27-22(29)24(3,25-23(27)30)18-8-6-17-12-19(31-5)9-7-16(17)11-18/h6-12H,13H2,1-5H3,(H,25,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.481 g/mol  logS: -5.12112  SlogP: 4.12434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388816  Sterimol/B1: 2.1735  Sterimol/B2: 3.99488  Sterimol/B3: 4.41065
  Sterimol/B4: 7.72235  Sterimol/L: 21.975 
 
 Surface and Volume Properties
  Accessible surface: 701.143  Positive charged surface: 449.637  Negative charged surface: 241.613  Volume: 401.125
  Hydrophobic surface: 558.98  Hydrophilic surface: 142.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.