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ENAMINE-ZINC03460402

 MMsINC code: MMs01456899
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C25H23N3O3/c1-25(20-15-9-4-10-16-20)23(30)28(24(31)27-25)17-21(29)26-22(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-16,22H,17H2,1H3,(H,26,29)(H,27,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.83797  SlogP: 3.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809248  Sterimol/B1: 2.04489  Sterimol/B2: 5.39718  Sterimol/B3: 6.07604
  Sterimol/B4: 6.08027  Sterimol/L: 18.2137 
 
 Surface and Volume Properties
  Accessible surface: 695.524  Positive charged surface: 380.274  Negative charged surface: 315.25  Volume: 402.875
  Hydrophobic surface: 570.258  Hydrophilic surface: 125.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.