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ENAMINE-ZINC04981480

 MMsINC code: MMs01571968
Type: Neutral
Formula: C23H18N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C23H18N4O2/c28-21-7-2-1-4-16(21)13-24-27-23(29)20-12-19(25-26-20)17-11-10-15-9-8-14-5-3-6-18(17)22(14)15/h1-7,10-13,28H,8-9H2,(H,25,26)(H,27,29)/b24-13+

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Potential Energy
Epot(MMFF94)=132.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -6.88402  SlogP: 3.79794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0024288  Sterimol/B1: 2.36881  Sterimol/B2: 2.42015  Sterimol/B3: 4.24555
  Sterimol/B4: 5.78977  Sterimol/L: 21.6848 
 
 Surface and Volume Properties
  Accessible surface: 659.71  Positive charged surface: 384.992  Negative charged surface: 264.22  Volume: 360.75
  Hydrophobic surface: 496.797  Hydrophilic surface: 162.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.