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ASINEX-ZINC04832440

MMsINC code: MMs00375519

Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(NCc1ccccc1)C(=O)NC(C)(C)C
InChI:   InChI=1/C13H18N2O2/c1-13(2,3)15-12(17)11(16)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.68521  SlogP: 1.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835582  Sterimol/B1: 2.32721  Sterimol/B2: 2.56708  Sterimol/B3: 4.78981
  Sterimol/B4: 5.08427  Sterimol/L: 15.5808 
 
 Surface and Volume Properties
  Accessible surface: 488.742  Positive charged surface: 306.806  Negative charged surface: 181.936  Volume: 240.375
  Hydrophobic surface: 348.424  Hydrophilic surface: 140.318
 
 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: no related molecules available.