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CHEMBRIDGE-ZINC02821860

 MMsINC code: MMs00718906
Type: Neutral
Formula: C16H19NO
SMILES:   O(CCNCc1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C16H19NO/c1-14-6-5-9-16(12-14)18-11-10-17-13-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.44402  SlogP: 3.43002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706279  Sterimol/B1: 2.22389  Sterimol/B2: 3.15068  Sterimol/B3: 4.14408
  Sterimol/B4: 6.92268  Sterimol/L: 15.1789 
 
 Surface and Volume Properties
  Accessible surface: 528.566  Positive charged surface: 343.727  Negative charged surface: 184.839  Volume: 262.75
  Hydrophobic surface: 507.046  Hydrophilic surface: 21.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00718907
CHEMBRIDGE-ZINC02821860