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ENAMINE-ZINC05696281

 MMsINC code: MMs01635046
Type: Neutral
Formula: C25H22N4O2
SMILES:   O(C)c1ccccc1CC(CC(=O)Nc1ccccc1)(C#N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H22N4O2/c1-31-22-14-8-5-9-18(22)15-25(17-26,16-23(30)27-19-10-3-2-4-11-19)24-28-20-12-6-7-13-21(20)29-24/h2-14H,15-16H2,1H3,(H,27,30)(H,28,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -5.55602  SlogP: 4.60435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082431  Sterimol/B1: 2.34781  Sterimol/B2: 3.10696  Sterimol/B3: 4.88536
  Sterimol/B4: 9.24221  Sterimol/L: 18.0746 
 
 Surface and Volume Properties
  Accessible surface: 660.932  Positive charged surface: 401.224  Negative charged surface: 259.708  Volume: 397.75
  Hydrophobic surface: 579.187  Hydrophilic surface: 81.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.