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COMGENEX-ZINC06670694

MMsINC code: MMs01177660

Type: Neutral
Formula: C21H24N2O
SMILES:   O=C(N(Cc1ccccc1)CCCC)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H24N2O/c1-2-3-13-23(16-17-9-5-4-6-10-17)21(24)14-18-15-22-20-12-8-7-11-19(18)20/h4-12,15,22H,2-3,13-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.58849  SlogP: 4.80567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106996  Sterimol/B1: 2.21719  Sterimol/B2: 3.1762  Sterimol/B3: 4.29213
  Sterimol/B4: 10.9969  Sterimol/L: 14.7507 
 
 Surface and Volume Properties
  Accessible surface: 611.662  Positive charged surface: 384.831  Negative charged surface: 222.914  Volume: 342.375
  Hydrophobic surface: 518.71  Hydrophilic surface: 92.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.