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IBS-ZINC01294923

 MMsINC code: MMs01766208
Type: Neutral
Formula: C25H26N4O2
SMILES:   O(CCC(C)C)c1ccc(cc1)-c1nn(cc1\C=C(/C(=O)NC)\C#N)-c1ccccc1
InChI:   InChI=1/C25H26N4O2/c1-18(2)13-14-31-23-11-9-19(10-12-23)24-21(15-20(16-26)25(30)27-3)17-29(28-24)22-7-5-4-6-8-22/h4-12,15,17-18H,13-14H2,1-3H3,(H,27,30)/b20-15-

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Potential Energy
Epot(MMFF94)=107.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.58268  SlogP: 4.61718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412351  Sterimol/B1: 3.87303  Sterimol/B2: 4.39497  Sterimol/B3: 5.87506
  Sterimol/B4: 6.9616  Sterimol/L: 20.5587 
 
 Surface and Volume Properties
  Accessible surface: 754.587  Positive charged surface: 469.724  Negative charged surface: 284.863  Volume: 418
  Hydrophobic surface: 585.028  Hydrophilic surface: 169.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.