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ASINEX-ZINC00042796

 MMsINC code: MMs00063092
Type: Neutral
Formula: C16H17NO2
SMILES:   O1CCOc2c1cc(cc2)C(N)Cc1ccccc1
InChI:   InChI=1/C16H17NO2/c17-14(10-12-4-2-1-3-5-12)13-6-7-15-16(11-13)19-9-8-18-15/h1-7,11,14H,8-10,17H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.12877  SlogP: 2.79577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313854  Sterimol/B1: 2.86243  Sterimol/B2: 3.23622  Sterimol/B3: 3.54601
  Sterimol/B4: 4.96739  Sterimol/L: 16.25 
 
 Surface and Volume Properties
  Accessible surface: 494.407  Positive charged surface: 323.748  Negative charged surface: 170.659  Volume: 255.625
  Hydrophobic surface: 434.747  Hydrophilic surface: 59.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00063093
ASINEX-ZINC00042796