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COMGENEX-ZINC06706125

 MMsINC code: MMs01189329
Type: Neutral
Formula: C20H21NO2
SMILES:   OC(=O)CC(c1cc(ccc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C20H21NO2/c1-3-21-13-18(16-9-4-5-10-19(16)21)17(12-20(22)23)15-8-6-7-14(2)11-15/h4-11,13,17H,3,12H2,1-2H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.393 g/mol  logS: -3.92517  SlogP: 4.84262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295161  Sterimol/B1: 2.34275  Sterimol/B2: 3.43036  Sterimol/B3: 6.54417
  Sterimol/B4: 8.09656  Sterimol/L: 13.637 
 
 Surface and Volume Properties
  Accessible surface: 562.356  Positive charged surface: 350.984  Negative charged surface: 209.063  Volume: 314.25
  Hydrophobic surface: 455.635  Hydrophilic surface: 106.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01189330
COMGENEX-ZINC06706125