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ENAMINE-ZINC06588976

MMsINC code: MMs01679988

Type: Neutral
Formula: C24H24N2O
SMILES:   O=C(N1CCC(=CC1)c1ccccc1)Cc1c(c2c(nc1C)cccc2)C
InChI:   InChI=1/C24H24N2O/c1-17-21-10-6-7-11-23(21)25-18(2)22(17)16-24(27)26-14-12-20(13-15-26)19-8-4-3-5-9-19/h3-12H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.469 g/mol  logS: -5.17641  SlogP: 4.71001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446683  Sterimol/B1: 1.969  Sterimol/B2: 2.89115  Sterimol/B3: 4.35704
  Sterimol/B4: 7.06623  Sterimol/L: 19.8141 
 
 Surface and Volume Properties
  Accessible surface: 639.755  Positive charged surface: 398.273  Negative charged surface: 236.171  Volume: 367.25
  Hydrophobic surface: 589.211  Hydrophilic surface: 50.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.