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CHEMBRIDGE-ZINC02573287

 MMsINC code: MMs00712437
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1cc(ccc1)CNCCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-19-16-8-6-14(7-9-16)10-11-18-13-15-4-3-5-17(12-15)20-2/h3-9,12,18H,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.05551  SlogP: 3.30247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247827  Sterimol/B1: 2.68098  Sterimol/B2: 3.15596  Sterimol/B3: 3.67784
  Sterimol/B4: 5.21988  Sterimol/L: 19.284 
 
 Surface and Volume Properties
  Accessible surface: 571.096  Positive charged surface: 415.603  Negative charged surface: 155.492  Volume: 286.125
  Hydrophobic surface: 530.093  Hydrophilic surface: 41.003
 
 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


MMs00712438
CHEMBRIDGE-ZINC02573287