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ASINEX-ZINC00493835

 MMsINC code: MMs00137245
Type: Neutral
Formula: C12H15NO
SMILES:   O=Cc1cc2CCCN(c2cc1)CC
InChI:   InChI=1/C12H15NO/c1-2-13-7-3-4-11-8-10(9-14)5-6-12(11)13/h5-6,8-9H,2-4,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -2.03125  SlogP: 2.27157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0537394  Sterimol/B1: 2.73504  Sterimol/B2: 2.9209  Sterimol/B3: 2.93728
  Sterimol/B4: 6.04561  Sterimol/L: 11.9554 
 
 Surface and Volume Properties
  Accessible surface: 388.408  Positive charged surface: 275.121  Negative charged surface: 113.286  Volume: 198.125
  Hydrophobic surface: 295.259  Hydrophilic surface: 93.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.