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COMGENEX-ZINC06724896

 MMsINC code: MMs01195483
Type: Neutral
Formula: C21H23NO2
SMILES:   OC(=O)CC(c1ccccc1)c1c2c(n(c1)CC)c(ccc2)CC
InChI:   InChI=1/C21H23NO2/c1-3-15-11-8-12-17-19(14-22(4-2)21(15)17)18(13-20(23)24)16-9-6-5-7-10-16/h5-12,14,18H,3-4,13H2,1-2H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.12694  SlogP: 5.09657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185489  Sterimol/B1: 3.82132  Sterimol/B2: 4.9051  Sterimol/B3: 5.38174
  Sterimol/B4: 5.41339  Sterimol/L: 13.763 
 
 Surface and Volume Properties
  Accessible surface: 576.479  Positive charged surface: 354.832  Negative charged surface: 216.987  Volume: 330
  Hydrophobic surface: 444.286  Hydrophilic surface: 132.193
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01195484
COMGENEX-ZINC06724896