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CHEMBRIDGE-ZINC04915685

 MMsINC code: MMs00811351
Type: Neutral
Formula: C18H23NO2
SMILES:   O1C(CN(CC1C)CCOc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C18H23NO2/c1-14-12-19(13-15(2)21-14)9-10-20-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,14-15H,9-10,12-13H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -4.15693  SlogP: 3.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932117  Sterimol/B1: 2.22323  Sterimol/B2: 3.17426  Sterimol/B3: 5.12532
  Sterimol/B4: 5.75653  Sterimol/L: 16.7367 
 
 Surface and Volume Properties
  Accessible surface: 550.687  Positive charged surface: 380.05  Negative charged surface: 158.984  Volume: 299.625
  Hydrophobic surface: 494.644  Hydrophilic surface: 56.043
 
 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


MMs00811352
CHEMBRIDGE-ZINC04915685