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PUBCHEM-ZINC03607286

 MMsINC code: MMs03020489
Type: Neutral
Formula: C21H27NO
SMILES:   OC(C(CNC(C)C1CC1)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-16(15-22-17(2)18-13-14-18)21(23,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,16-18,22-23H,13-15H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.0502  SlogP: 4.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124374  Sterimol/B1: 1.969  Sterimol/B2: 3.60023  Sterimol/B3: 4.2768
  Sterimol/B4: 8.84952  Sterimol/L: 15.7579 
 
 Surface and Volume Properties
  Accessible surface: 588.582  Positive charged surface: 365.798  Negative charged surface: 222.784  Volume: 338.875
  Hydrophobic surface: 484.709  Hydrophilic surface: 103.873
 
 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


MMs03020490
PUBCHEM-ZINC03607286