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COMGENEX-ZINC06800839

 MMsINC code: MMs01210139
Type: Neutral
Formula: C17H22N2O2
SMILES:   OC(=O)c1c(n(nc1C(C)C)-c1cc(ccc1)C)C(C)C
InChI:   InChI=1/C17H22N2O2/c1-10(2)15-14(17(20)21)16(11(3)4)19(18-15)13-8-6-7-12(5)9-13/h6-11H,1-5H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.41597  SlogP: 4.12572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149584  Sterimol/B1: 3.0544  Sterimol/B2: 3.20331  Sterimol/B3: 4.50516
  Sterimol/B4: 7.83145  Sterimol/L: 12.9521 
 
 Surface and Volume Properties
  Accessible surface: 541.124  Positive charged surface: 333.372  Negative charged surface: 207.752  Volume: 295.125
  Hydrophobic surface: 388.567  Hydrophilic surface: 152.557
 
 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: 1
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Ions/Tautomers related molecules


MMs01210140
COMGENEX-ZINC06800839