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SIAL-ZINC05297056

 MMsINC code: MMs03928226
Type: Neutral
Formula: C27H20N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc
1
InChI:   InChI=1/C27H20N4O2/c32-25-13-11-16-4-1-2-6-19(16)22(25)15-28-31-27(33)24-14-23(29-30-24)20-12-10-18-9-8-17-5-3-7-21(20)26(17)18/h1-7,10-15,32H,8-9H2,(H,29,30)(H,31,33)/b28-15+

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Potential Energy
Epot(MMFF94)=154.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.483 g/mol  logS: -8.7619  SlogP: 4.95114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00187175  Sterimol/B1: 2.38876  Sterimol/B2: 2.39914  Sterimol/B3: 3.24024
  Sterimol/B4: 6.9744  Sterimol/L: 22.5152 
 
 Surface and Volume Properties
  Accessible surface: 714.458  Positive charged surface: 396.946  Negative charged surface: 296.323  Volume: 408.25
  Hydrophobic surface: 561.21  Hydrophilic surface: 153.248
 
 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.