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COMGENEX-ZINC06873200

 MMsINC code: MMs01219954
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC(=O)c1c(n(nc1CC)-c1cc(ccc1)C)CC
InChI:   InChI=1/C15H18N2O2/c1-4-12-14(15(18)19)13(5-2)17(16-12)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.01243  SlogP: 3.00366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114366  Sterimol/B1: 2.17794  Sterimol/B2: 3.06541  Sterimol/B3: 3.71158
  Sterimol/B4: 7.53562  Sterimol/L: 12.8217 
 
 Surface and Volume Properties
  Accessible surface: 503.483  Positive charged surface: 318.419  Negative charged surface: 185.064  Volume: 262.375
  Hydrophobic surface: 367.558  Hydrophilic surface: 135.925
 
 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


MMs01219955
COMGENEX-ZINC06873200