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PUBCHEM-ZINC05126175

 MMsINC code: MMs03205846
Type: Neutral
Formula: C23H18N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H18N4O2/c28-22-9-5-4-8-19(22)15-24-27-23(29)21-14-20(25-26-21)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-15,28H,(H,25,26)(H,27,29)/b24-15+

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Potential Energy
Epot(MMFF94)=125.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -6.58672  SlogP: 4.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00035204  Sterimol/B1: 2.12042  Sterimol/B2: 2.16227  Sterimol/B3: 3.63826
  Sterimol/B4: 4.66016  Sterimol/L: 24.2878 
 
 Surface and Volume Properties
  Accessible surface: 678.947  Positive charged surface: 355.08  Negative charged surface: 312.795  Volume: 365.625
  Hydrophobic surface: 511.197  Hydrophilic surface: 167.75
 
 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.