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ASINEX-ZINC00054270

 MMsINC code: MMs00066040
Type: Neutral
Formula: C14H22N2O2
SMILES:   o1cccc1C(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C14H22N2O2/c1-13(2)8-10(9-14(3,4)16-13)15-12(17)11-6-5-7-18-11/h5-7,10,16H,8-9H2,1-4H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.91074  SlogP: 2.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133875  Sterimol/B1: 2.01067  Sterimol/B2: 3.43007  Sterimol/B3: 5.3918
  Sterimol/B4: 6.05463  Sterimol/L: 14.1794 
 
 Surface and Volume Properties
  Accessible surface: 490.911  Positive charged surface: 314.004  Negative charged surface: 176.906  Volume: 258.125
  Hydrophobic surface: 364.196  Hydrophilic surface: 126.715
 
 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


MMs00066041
ASINEX-ZINC00054270