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ASINEX-ZINC04891249

 MMsINC code: MMs00395841
Type: Neutral
Formula: C19H22N6O3
SMILES:   O(C)c1ccc(cc1)/C(=N/Nc1nc2N(C)C(=O)NC(=O)c2n1CC(C)=C)/C
InChI:   InChI=1/C19H22N6O3/c1-11(2)10-25-15-16(24(4)19(27)21-17(15)26)20-18(25)23-22-12(3)13-6-8-14(28-5)9-7-13/h6-9H,1,10H2,2-5H3,(H,20,23)(H,21,26,27)/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.424 g/mol  logS: -3.88781  SlogP: 2.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288576  Sterimol/B1: 2.56241  Sterimol/B2: 2.86993  Sterimol/B3: 4.05404
  Sterimol/B4: 9.00869  Sterimol/L: 18.3228 
 
 Surface and Volume Properties
  Accessible surface: 648.81  Positive charged surface: 441.842  Negative charged surface: 206.968  Volume: 359.75
  Hydrophobic surface: 445.478  Hydrophilic surface: 203.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.