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ASINEX-ZINC04454626

 MMsINC code: MMs00338449
Type: Neutral
Formula: C17H25ClN2O
SMILES:   Clc1ccc(cc1)CC(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C17H25ClN2O/c1-16(2)10-14(11-17(3,4)20-16)19-15(21)9-12-5-7-13(18)8-6-12/h5-8,14,20H,9-11H2,1-4H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.853 g/mol  logS: -3.95493  SlogP: 3.30787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10859  Sterimol/B1: 2.14427  Sterimol/B2: 2.96995  Sterimol/B3: 5.33819
  Sterimol/B4: 6.3217  Sterimol/L: 16.5767 
 
 Surface and Volume Properties
  Accessible surface: 573.038  Positive charged surface: 354.471  Negative charged surface: 218.567  Volume: 313.5
  Hydrophobic surface: 461.324  Hydrophilic surface: 111.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00338450
ASINEX-ZINC04454626