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ENAMINE-ZINC02663298

 MMsINC code: MMs01283660
Type: Neutral
Formula: C23H22N2O2
SMILES:   o1cc(c2c1cc1CCCc1c2)CC(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N2O2/c26-23(24-9-8-17-13-25-21-7-2-1-6-19(17)21)12-18-14-27-22-11-16-5-3-4-15(16)10-20(18)22/h1-2,6-7,10-11,13-14,25H,3-5,8-9,12H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.441 g/mol  logS: -6.5181  SlogP: 4.30408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559862  Sterimol/B1: 2.61673  Sterimol/B2: 4.26757  Sterimol/B3: 4.98987
  Sterimol/B4: 6.00863  Sterimol/L: 19.2167 
 
 Surface and Volume Properties
  Accessible surface: 658.011  Positive charged surface: 417.51  Negative charged surface: 232.467  Volume: 355.375
  Hydrophobic surface: 557.226  Hydrophilic surface: 100.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.