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ASINEX-ZINC04907879

 MMsINC code: MMs00402337
Type: Neutral
Formula: C15H17N3O2
SMILES:   Oc1c2cc(ccc2ncc1NC(=O)NCC1CC1)C
InChI:   InChI=1/C15H17N3O2/c1-9-2-5-12-11(6-9)14(19)13(8-16-12)18-15(20)17-7-10-3-4-10/h2,5-6,8,10H,3-4,7H2,1H3,(H,16,19)(H2,17,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.75741  SlogP: 2.78032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021746  Sterimol/B1: 2.56478  Sterimol/B2: 3.06213  Sterimol/B3: 3.13342
  Sterimol/B4: 5.6279  Sterimol/L: 17.9829 
 
 Surface and Volume Properties
  Accessible surface: 524.608  Positive charged surface: 354.361  Negative charged surface: 165.212  Volume: 265.625
  Hydrophobic surface: 356.2  Hydrophilic surface: 168.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.