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CHEMBRIDGE-ZINC01108540

MMsINC code: MMs00660942

Type: Neutral
Formula: C20H23NO
SMILES:   O=C(NC(C1CCCC1)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C20H23NO/c1-15-9-5-8-14-18(15)20(22)21-19(17-12-6-7-13-17)16-10-3-2-4-11-16/h2-5,8-11,14,17,19H,6-7,12-13H2,1H3,(H,21,22)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.4827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -5.43198  SlogP: 4.75182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163573  Sterimol/B1: 2.38284  Sterimol/B2: 5.31695  Sterimol/B3: 6.11115
  Sterimol/B4: 6.66408  Sterimol/L: 14.0178 
 
 Surface and Volume Properties
  Accessible surface: 564.254  Positive charged surface: 359.38  Negative charged surface: 204.874  Volume: 310.625
  Hydrophobic surface: 549.708  Hydrophilic surface: 14.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.