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SIAL-ZINC05353889

 MMsINC code: MMs03930225
Type: Neutral
Formula: C25H22N4O2
SMILES:   Oc1ccc(cc1)/C(=N\NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1)/CC
InChI:   InChI=1/C25H22N4O2/c1-2-21(15-8-11-18(30)12-9-15)26-29-25(31)23-14-22(27-28-23)19-13-10-17-7-6-16-4-3-5-20(19)24(16)17/h3-5,8-14,30H,2,6-7H2,1H3,(H,27,28)(H,29,31)/b26-21+

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Potential Energy
Epot(MMFF94)=135.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -7.39195  SlogP: 4.57814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00776814  Sterimol/B1: 2.05387  Sterimol/B2: 2.70755  Sterimol/B3: 3.50964
  Sterimol/B4: 7.28013  Sterimol/L: 22.1843 
 
 Surface and Volume Properties
  Accessible surface: 711.202  Positive charged surface: 402.69  Negative charged surface: 297.693  Volume: 393.25
  Hydrophobic surface: 531.936  Hydrophilic surface: 179.266
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.