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CHEMBRIDGE-ZINC00286766

 MMsINC code: MMs00601519
Type: Neutral
Formula: C17H23NO2
SMILES:   O1CC2(COC1c1cccnc1)C(CC(=CC2C)C)C
InChI:   InChI=1/C17H23NO2/c1-12-7-13(2)17(14(3)8-12)10-19-16(20-11-17)15-5-4-6-18-9-15/h4-7,9,13-14,16H,8,10-11H2,1-3H3/t13-,14-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -2.6606  SlogP: 3.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105465  Sterimol/B1: 2.28878  Sterimol/B2: 3.74631  Sterimol/B3: 5.21407
  Sterimol/B4: 5.27999  Sterimol/L: 14.5057 
 
 Surface and Volume Properties
  Accessible surface: 488.97  Positive charged surface: 371.349  Negative charged surface: 117.622  Volume: 278.375
  Hydrophobic surface: 430.794  Hydrophilic surface: 58.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.