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ENAMINE-ZINC02087842

MMsINC code: MMs01247926

Type: Neutral
Formula: C20H24N2O
SMILES:   O(Cc1nc2c(n1CCCCCC)cccc2)c1ccccc1
InChI:   InChI=1/C20H24N2O/c1-2-3-4-10-15-22-19-14-9-8-13-18(19)21-20(22)16-23-17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -5.42333  SlogP: 5.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108681  Sterimol/B1: 2.23273  Sterimol/B2: 3.13382  Sterimol/B3: 4.082
  Sterimol/B4: 10.9049  Sterimol/L: 15.1854 
 
 Surface and Volume Properties
  Accessible surface: 614.792  Positive charged surface: 396.912  Negative charged surface: 217.88  Volume: 328.25
  Hydrophobic surface: 556.298  Hydrophilic surface: 58.494
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.