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ENAMINE-ZINC03299459

 MMsINC code: MMs01357697
Type: Neutral
Formula: C23H16N4O2
SMILES:   O1c2cc(ccc2OC1)-c1n[nH]c(c1-c1[nH]c2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C23H16N4O2/c1-2-6-14(7-3-1)21-20(23-24-16-8-4-5-9-17(16)25-23)22(27-26-21)15-10-11-18-19(12-15)29-13-28-18/h1-12H,13H2,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=103.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.407 g/mol  logS: -7.67174  SlogP: 5.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463701  Sterimol/B1: 3.05046  Sterimol/B2: 3.20027  Sterimol/B3: 4.12757
  Sterimol/B4: 8.62339  Sterimol/L: 17.0607 
 
 Surface and Volume Properties
  Accessible surface: 606.921  Positive charged surface: 360.332  Negative charged surface: 246.589  Volume: 353.25
  Hydrophobic surface: 480.842  Hydrophilic surface: 126.079
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.