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ASINEX-ZINC02417299

 MMsINC code: MMs00271008
Type: Neutral
Formula: C14H17NO
SMILES:   OC(CNCc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C14H17NO/c1-11(16)9-15-10-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,11,15-16H,9-10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.296 g/mol  logS: -3.12793  SlogP: 2.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613982  Sterimol/B1: 2.80377  Sterimol/B2: 3.55196  Sterimol/B3: 4.68116
  Sterimol/B4: 5.15894  Sterimol/L: 13.5626 
 
 Surface and Volume Properties
  Accessible surface: 460.418  Positive charged surface: 287.569  Negative charged surface: 161.998  Volume: 229
  Hydrophobic surface: 377.638  Hydrophilic surface: 82.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00271009
ASINEX-ZINC02417299