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CHEMDIV-ZINC00094851

 MMsINC code: MMs00832261
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1cc(cc(c1)C)C
InChI:   InChI=1/C22H23NO2/c1-15-4-6-18(7-5-15)21-10-8-19(9-11-22(24)25)23(21)20-13-16(2)12-17(3)14-20/h4-8,10,12-14H,9,11H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -5.42862  SlogP: 5.08673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145962  Sterimol/B1: 3.32232  Sterimol/B2: 5.49462  Sterimol/B3: 5.55983
  Sterimol/B4: 5.69157  Sterimol/L: 16.3906 
 
 Surface and Volume Properties
  Accessible surface: 607.815  Positive charged surface: 368.147  Negative charged surface: 239.668  Volume: 343.375
  Hydrophobic surface: 505.665  Hydrophilic surface: 102.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00832262
CHEMDIV-ZINC00094851