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PUBCHEM-ZINC04651957

 MMsINC code: MMs03146785
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H23NO2/c1-12-2-3-18-16(4-12)17(20(23)24)8-19(22-18)21-9-13-5-14(10-21)7-15(6-13)11-21/h2-4,8,13-15H,5-7,9-11H2,1H3,(H,23,24)/t13-,14+,15-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -6.12064  SlogP: 4.70922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746868  Sterimol/B1: 3.81708  Sterimol/B2: 3.87229  Sterimol/B3: 3.87842
  Sterimol/B4: 6.8487  Sterimol/L: 15.0498 
 
 Surface and Volume Properties
  Accessible surface: 547.069  Positive charged surface: 381.289  Negative charged surface: 160.47  Volume: 314.375
  Hydrophobic surface: 450.658  Hydrophilic surface: 96.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03146786
PUBCHEM-ZINC04651957