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ENAMINE-ZINC03231450

 MMsINC code: MMs01319324
Type: Neutral
Formula: C27H25N3O2
SMILES:   Oc1ccc(N2CCN(CC2)C(=O)c2cc(nc3c2cccc3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C27H25N3O2/c1-19-6-8-20(9-7-19)26-18-24(23-4-2-3-5-25(23)28-26)27(32)30-16-14-29(15-17-30)21-10-12-22(31)13-11-21/h2-13,18,31H,14-17H2,1H3

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Potential Energy
Epot(MMFF94)=187.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.3913  SlogP: 4.87822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987378  Sterimol/B1: 2.15776  Sterimol/B2: 3.98325  Sterimol/B3: 4.75352
  Sterimol/B4: 11.1511  Sterimol/L: 18.9444 
 
 Surface and Volume Properties
  Accessible surface: 723.715  Positive charged surface: 433.989  Negative charged surface: 280.352  Volume: 417.375
  Hydrophobic surface: 616.747  Hydrophilic surface: 106.968
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.