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ENAMINE-ZINC02180866

 MMsINC code: MMs01248381
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C1C2C(Nc3n(nc(c3C2c2ccccc2)C)-c2ccccc2)=CC(C1)(C)C
InChI:   InChI=1/C25H25N3O/c1-16-21-22(17-10-6-4-7-11-17)23-19(14-25(2,3)15-20(23)29)26-24(21)28(27-16)18-12-8-5-9-13-18/h4-14,22-23,26H,15H2,1-3H3/t22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=147.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -5.38855  SlogP: 5.23722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183038  Sterimol/B1: 2.18161  Sterimol/B2: 3.21851  Sterimol/B3: 5.75622
  Sterimol/B4: 9.65883  Sterimol/L: 14.1531 
 
 Surface and Volume Properties
  Accessible surface: 615.284  Positive charged surface: 361.26  Negative charged surface: 254.024  Volume: 380.75
  Hydrophobic surface: 525.57  Hydrophilic surface: 89.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.