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ASINEX-ZINC00294244

 MMsINC code: MMs00111598
Type: Neutral
Formula: C14H21NO2
SMILES:   O(C)c1ccc(OC)cc1CNC1CCCC1
InChI:   InChI=1/C14H21NO2/c1-16-13-7-8-14(17-2)11(9-13)10-15-12-5-3-4-6-12/h7-9,12,15H,3-6,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.18206  SlogP: 3.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581217  Sterimol/B1: 2.39508  Sterimol/B2: 3.02126  Sterimol/B3: 3.43984
  Sterimol/B4: 7.38674  Sterimol/L: 14.5975 
 
 Surface and Volume Properties
  Accessible surface: 498.356  Positive charged surface: 402.579  Negative charged surface: 95.7764  Volume: 249.75
  Hydrophobic surface: 471.828  Hydrophilic surface: 26.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00111599
ASINEX-ZINC00294244