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ASINEX-ZINC04192134

 MMsINC code: MMs00316901
Type: Neutral
Formula: C18H27ClN2O2
SMILES:   Clc1cc(C)c(OCC(=O)NC2CC(NC(C2)(C)C)(C)C)cc1
InChI:   InChI=1/C18H27ClN2O2/c1-12-8-13(19)6-7-15(12)23-11-16(22)20-14-9-17(2,3)21-18(4,5)10-14/h6-8,14,21H,9-11H2,1-5H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.879 g/mol  logS: -4.13075  SlogP: 3.45262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755203  Sterimol/B1: 2.4974  Sterimol/B2: 2.86554  Sterimol/B3: 5.49828
  Sterimol/B4: 6.49021  Sterimol/L: 18.3139 
 
 Surface and Volume Properties
  Accessible surface: 616.035  Positive charged surface: 382.262  Negative charged surface: 233.773  Volume: 338.75
  Hydrophobic surface: 494.4  Hydrophilic surface: 121.635
 
 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


MMs00316902
ASINEX-ZINC04192134