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PUBCHEM-ZINC01292680

 MMsINC code: MMs02795709
Type: Neutral
Formula: C23H22N4O4
SMILES:   O1c2c(cc(OC)cc2)/C(=N/Nc2nc(cc(n2)C)C)/C=C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C23H22N4O4/c1-13-9-14(2)25-23(24-13)27-26-18-12-21(15-5-7-19(28)22(10-15)30-4)31-20-8-6-16(29-3)11-17(18)20/h5-12,28H,1-4H3,(H,24,25,27)/b26-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -6.0346  SlogP: 4.06594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128209  Sterimol/B1: 2.75528  Sterimol/B2: 2.89887  Sterimol/B3: 7.3863
  Sterimol/B4: 7.95761  Sterimol/L: 18.4062 
 
 Surface and Volume Properties
  Accessible surface: 730.45  Positive charged surface: 501.784  Negative charged surface: 228.666  Volume: 394.5
  Hydrophobic surface: 604.613  Hydrophilic surface: 125.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.