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PUBCHEM-ZINC05885091

 MMsINC code: MMs03428478
Type: Neutral
Formula: C23H18N4O2
SMILES:   O1c2c(cccc2)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C23H18N4O2/c1-28-16-12-10-15(11-13-16)22-14-20(17-6-2-5-9-21(17)29-22)26-27-23-24-18-7-3-4-8-19(18)25-23/h2-14H,1H3,(H2,24,25,27)/b26-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.423 g/mol  logS: -7.23623  SlogP: 4.8212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00456507  Sterimol/B1: 2.08963  Sterimol/B2: 2.46502  Sterimol/B3: 2.69487
  Sterimol/B4: 12.1604  Sterimol/L: 18.5771 
 
 Surface and Volume Properties
  Accessible surface: 678.02  Positive charged surface: 414.465  Negative charged surface: 263.555  Volume: 361.375
  Hydrophobic surface: 578.886  Hydrophilic surface: 99.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.