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PUBCHEM-ZINC01995706

 MMsINC code: MMs02838891
Type: Neutral
Formula: C24H20N4O2
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1\C=C\c1ccc(Oc2ccc(cc2)C(N)=N)cc1
InChI:   InChI=1/C24H20N4O2/c25-23(26)16-4-10-20(11-5-16)29-19-7-1-15(2-8-19)3-9-21-14-18-13-17(24(27)28)6-12-22(18)30-21/h1-14H,(H3,25,26)(H3,27,28)/b9-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -7.91888  SlogP: 4.96364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198458  Sterimol/B1: 2.64542  Sterimol/B2: 3.53684  Sterimol/B3: 3.79696
  Sterimol/B4: 8.06089  Sterimol/L: 22.1646 
 
 Surface and Volume Properties
  Accessible surface: 703.873  Positive charged surface: 391.18  Negative charged surface: 306.543  Volume: 380
  Hydrophobic surface: 466.643  Hydrophilic surface: 237.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02838892
PUBCHEM-ZINC01995706