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CHEMBRIDGE-ZINC02061721

 MMsINC code: MMs00701193
Type: Neutral
Formula: C24H24N2O
SMILES:   O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CCCc1ccccc1
InChI:   InChI=1/C24H24N2O/c1-2-26-22-13-7-6-12-20(22)21-17-19(15-16-23(21)26)25-24(27)14-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13,15-17H,2,8,11,14H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.469 g/mol  logS: -6.17128  SlogP: 6.04217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307311  Sterimol/B1: 3.05601  Sterimol/B2: 3.98799  Sterimol/B3: 4.38648
  Sterimol/B4: 7.39876  Sterimol/L: 19.4234 
 
 Surface and Volume Properties
  Accessible surface: 665.727  Positive charged surface: 404.052  Negative charged surface: 250.142  Volume: 369.625
  Hydrophobic surface: 602.573  Hydrophilic surface: 63.154
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.