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CHEMBRIDGE-ZINC02573286

 MMsINC code: MMs00712435
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1ccccc1CNCCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-19-16-9-7-14(8-10-16)11-12-18-13-15-5-3-4-6-17(15)20-2/h3-10,18H,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4253 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: 0.0271906  Sterimol/B1: 2.69081  Sterimol/B2: 3.70836  Sterimol/B3: 4.19219
  Sterimol/B4: 5.57206  Sterimol/L: 18.3709 
 
 Surface and Volume Properties
  Accessible surface: 569.451  Positive charged surface: 419.37  Negative charged surface: 150.081  Volume: 285.625
  Hydrophobic surface: 536.337  Hydrophilic surface: 33.114
 
 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


MMs00712436
CHEMBRIDGE-ZINC02573286