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ASINEX-ZINC04384348

 MMsINC code: MMs00329018
Type: Neutral
Formula: C12H15NO
SMILES:   O=Cc1cc2CCN(c2cc1)CCC
InChI:   InChI=1/C12H15NO/c1-2-6-13-7-5-11-8-10(9-14)3-4-12(11)13/h3-4,8-9H,2,5-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0022 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: 0.107257  Sterimol/B1: 2.50465  Sterimol/B2: 2.6223  Sterimol/B3: 3.86464
  Sterimol/B4: 6.16271  Sterimol/L: 12.116 
 
 Surface and Volume Properties
  Accessible surface: 409.359  Positive charged surface: 291.881  Negative charged surface: 117.478  Volume: 200
  Hydrophobic surface: 304.997  Hydrophilic surface: 104.362
 
 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.