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CHEMBRIDGE-ZINC01228865

 MMsINC code: MMs00691734
Type: Neutral
Formula: C19H22N4O3
SMILES:   O(C)c1cc(ccc1OC)\C=N\N=C/1\CC(CC2=NNC(=O)C=C\12)(C)C
InChI:   InChI=1/C19H22N4O3/c1-19(2)9-14(13-8-18(24)23-22-15(13)10-19)21-20-11-12-5-6-16(25-3)17(7-12)26-4/h5-8,11H,9-10H2,1-4H3,(H,23,24)/b20-11+,21-14+

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Potential Energy
Epot(MMFF94)=121.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -4.64431  SlogP: 2.7109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330885  Sterimol/B1: 2.08325  Sterimol/B2: 3.91044  Sterimol/B3: 4.84504
  Sterimol/B4: 7.26396  Sterimol/L: 16.8689 
 
 Surface and Volume Properties
  Accessible surface: 631.261  Positive charged surface: 449.821  Negative charged surface: 181.44  Volume: 339.375
  Hydrophobic surface: 433.446  Hydrophilic surface: 197.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.