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PUBCHEM-ZINC02547040

 MMsINC code: MMs02898904
Type: Neutral
Formula: C25H22N4O2
SMILES:   O1c2c(cc(OCC)cc2)/C(=N/Nc2[nH]c3c(n2)cccc3)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C25H22N4O2/c1-3-30-18-12-13-23-19(14-18)22(15-24(31-23)17-10-8-16(2)9-11-17)28-29-25-26-20-6-4-5-7-21(20)27-25/h4-15H,3H2,1-2H3,(H2,26,27,29)/b28-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -8.03736  SlogP: 5.51972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013413  Sterimol/B1: 2.46969  Sterimol/B2: 2.57394  Sterimol/B3: 3.24197
  Sterimol/B4: 12.7074  Sterimol/L: 19.8657 
 
 Surface and Volume Properties
  Accessible surface: 739.183  Positive charged surface: 442.288  Negative charged surface: 296.895  Volume: 399.125
  Hydrophobic surface: 621.408  Hydrophilic surface: 117.775
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.