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NCID-ZINC01568132

 MMsINC code: MMs02229065
Type: Neutral
Formula: C28H20N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C28H20N2O2/c31-27-15-9-19-5-1-3-7-23(19)25(27)17-29-21-11-13-22(14-12-21)30-18-26-24-8-4-2-6-20(24)10-16-28(26)32/h1-18,31-32H/b29-17+,30-18+

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Potential Energy
Epot(MMFF94)=140.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.48 g/mol  logS: -8.26622  SlogP: 6.9054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557792  Sterimol/B1: 2.24123  Sterimol/B2: 2.62631  Sterimol/B3: 5.70349
  Sterimol/B4: 6.95469  Sterimol/L: 21.3206 
 
 Surface and Volume Properties
  Accessible surface: 716.284  Positive charged surface: 392.964  Negative charged surface: 302.164  Volume: 408.375
  Hydrophobic surface: 619.57  Hydrophilic surface: 96.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.