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ASINEX-ZINC04814229

 MMsINC code: MMs00372499
Type: Neutral
Formula: C20H24N6O2
SMILES:   O(C)c1cc2c([nH]cc2CCN/C(=N/C(=O)C)/Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C20H24N6O2/c1-12-9-13(2)24-20(23-12)26-19(25-14(3)27)21-8-7-15-11-22-18-6-5-16(28-4)10-17(15)18/h5-6,9-11,22H,7-8H2,1-4H3,(H2,21,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.452 g/mol  logS: -4.21866  SlogP: 2.73001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122632  Sterimol/B1: 4.48152  Sterimol/B2: 5.78917  Sterimol/B3: 6.17048
  Sterimol/B4: 6.22211  Sterimol/L: 17.0297 
 
 Surface and Volume Properties
  Accessible surface: 696.137  Positive charged surface: 480.955  Negative charged surface: 210.543  Volume: 369.875
  Hydrophobic surface: 542.331  Hydrophilic surface: 153.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.