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ENAMINE-ZINC06846314

 MMsINC code: MMs01703925
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C(Nc1c2ncccc2ccc1)C1CCN(CC1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C24H23N3O2/c28-22(12-11-18-6-2-1-3-7-18)27-16-13-20(14-17-27)24(29)26-21-10-4-8-19-9-5-15-25-23(19)21/h1-12,15,20H,13-14,16-17H2,(H,26,29)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -4.82467  SlogP: 4.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336509  Sterimol/B1: 2.54224  Sterimol/B2: 3.96906  Sterimol/B3: 4.69839
  Sterimol/B4: 6.01866  Sterimol/L: 21.0754 
 
 Surface and Volume Properties
  Accessible surface: 677.915  Positive charged surface: 422.197  Negative charged surface: 251.06  Volume: 380.875
  Hydrophobic surface: 598.413  Hydrophilic surface: 79.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.