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COMGENEX-ZINC06801049

 MMsINC code: MMs01210369
Type: Neutral
Formula: C16H19ClN2O2
SMILES:   Clc1ccccc1-n1nc(C(C)C)c(C(O)=O)c1C(C)C
InChI:   InChI=1/C16H19ClN2O2/c1-9(2)14-13(16(20)21)15(10(3)4)19(18-14)12-8-6-5-7-11(12)17/h5-10H,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.793 g/mol  logS: -3.67634  SlogP: 4.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1212  Sterimol/B1: 2.3369  Sterimol/B2: 4.21537  Sterimol/B3: 4.98291
  Sterimol/B4: 6.41679  Sterimol/L: 12.8206 
 
 Surface and Volume Properties
  Accessible surface: 513.473  Positive charged surface: 283.494  Negative charged surface: 229.98  Volume: 287
  Hydrophobic surface: 352.29  Hydrophilic surface: 161.183
 
 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


MMs01210370
COMGENEX-ZINC06801049