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PUBCHEM-ZINC06036580

 MMsINC code: MMs03506465
Type: Neutral
Formula: C18H23NO
SMILES:   OC(Cc1ccccc1)(C(CNC)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(14-19-2)18(20,17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,15,19-20H,13-14H2,1-2H3/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.15575  SlogP: 3.28387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1445  Sterimol/B1: 2.72767  Sterimol/B2: 3.8145  Sterimol/B3: 4.29046
  Sterimol/B4: 7.18776  Sterimol/L: 13.9158 
 
 Surface and Volume Properties
  Accessible surface: 513.888  Positive charged surface: 351.885  Negative charged surface: 162.003  Volume: 293
  Hydrophobic surface: 462.277  Hydrophilic surface: 51.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03506466
PUBCHEM-ZINC06036580