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ENAMINE-ZINC03232414

 MMsINC code: MMs01319826
Type: Neutral
Formula: C23H18N4O4
SMILES:   Oc1c(O)c(O)ccc1\C=N\NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H18N4O4/c28-19-12-11-16(21(29)22(19)30)13-24-25-23(31)18-14-27(17-9-5-2-6-10-17)26-20(18)15-7-3-1-4-8-15/h1-14,28-30H,(H,25,31)/b24-13+

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Potential Energy
Epot(MMFF94)=150.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.421 g/mol  logS: -5.00139  SlogP: 3.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096067  Sterimol/B1: 2.54888  Sterimol/B2: 2.78165  Sterimol/B3: 2.79774
  Sterimol/B4: 11.9585  Sterimol/L: 19.6739 
 
 Surface and Volume Properties
  Accessible surface: 705.823  Positive charged surface: 397.135  Negative charged surface: 308.688  Volume: 381.125
  Hydrophobic surface: 492.499  Hydrophilic surface: 213.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.