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CHEMBRIDGE-ZINC01116234

 MMsINC code: MMs00663353
Type: Neutral
Formula: C26H22N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(OCC)c(O)cc1)C)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H22N4O3/c1-3-32-22-13-18(9-11-21(22)31)24-20(14-27)25(28)33-26-23(24)15(2)29-30(26)19-10-8-16-6-4-5-7-17(16)12-19/h4-13,24,31H,3,28H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.487 g/mol  logS: -6.95953  SlogP: 4.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080593  Sterimol/B1: 3.40719  Sterimol/B2: 4.55263  Sterimol/B3: 5.23397
  Sterimol/B4: 7.31322  Sterimol/L: 20.4647 
 
 Surface and Volume Properties
  Accessible surface: 713.38  Positive charged surface: 417.235  Negative charged surface: 286.283  Volume: 413.125
  Hydrophobic surface: 506.312  Hydrophilic surface: 207.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.