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ENAMINE-ZINC03376737

 MMsINC code: MMs01404485
Type: Neutral
Formula: C24H25N3O
SMILES:   O=C(NNC(=C)c1ccc(cc1)C1CCCCC1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C24H25N3O/c1-17(18-11-13-20(14-12-18)19-7-3-2-4-8-19)26-27-24(28)23-16-15-21-9-5-6-10-22(21)25-23/h5-6,9-16,19,26H,1-4,7-8H2,(H,27,28)

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Potential Energy
Epot(MMFF94)=118.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -7.24742  SlogP: 5.1878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167044  Sterimol/B1: 2.3774  Sterimol/B2: 3.62409  Sterimol/B3: 3.6252
  Sterimol/B4: 6.87696  Sterimol/L: 22.3742 
 
 Surface and Volume Properties
  Accessible surface: 678.487  Positive charged surface: 401.2  Negative charged surface: 271.751  Volume: 381.125
  Hydrophobic surface: 568.686  Hydrophilic surface: 109.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.