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ENAMINE-ZINC04863973

 MMsINC code: MMs01558622
Type: Neutral
Formula: C21H20N4O4
SMILES:   O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)\C=N\NC=1NC(=CC(=O)N=1)C
InChI:   InChI=1/C21H20N4O4/c1-14-11-19(26)24-21(23-14)25-22-12-15-5-9-18(10-6-15)29-13-16-3-7-17(8-4-16)20(27)28-2/h3-12H,13H2,1-2H3,(H2,23,24,25,26)/b22-12+

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Potential Energy
Epot(MMFF94)=90.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -5.02113  SlogP: 2.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163976  Sterimol/B1: 3.28925  Sterimol/B2: 4.0135  Sterimol/B3: 4.57776
  Sterimol/B4: 5.8041  Sterimol/L: 24.6178 
 
 Surface and Volume Properties
  Accessible surface: 715.15  Positive charged surface: 448.853  Negative charged surface: 266.297  Volume: 368.25
  Hydrophobic surface: 524.55  Hydrophilic surface: 190.6
 
 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.