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PUBCHEM-ZINC00623136

 MMsINC code: MMs02714656
Type: Neutral
Formula: C26H22N8
SMILES:   n1c(-c2nc(nc(-c3ccccc3)c2CC)NC#N)c(CC)c(nc1NC#N)-c1ccccc1
InChI:   InChI=1/C26H22N8/c1-3-19-21(17-11-7-5-8-12-17)31-25(29-15-27)33-23(19)24-20(4-2)22(18-13-9-6-10-14-18)32-26(34-24)30-16-28/h5-14H,3-4H2,1-2H3,(H,29,31,33)(H,30,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.518 g/mol  logS: -9.35938  SlogP: 5.17831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545734  Sterimol/B1: 2.02973  Sterimol/B2: 4.79702  Sterimol/B3: 5.27671
  Sterimol/B4: 9.60933  Sterimol/L: 18.8811 
 
 Surface and Volume Properties
  Accessible surface: 717.48  Positive charged surface: 407.997  Negative charged surface: 304.862  Volume: 428.75
  Hydrophobic surface: 441.496  Hydrophilic surface: 275.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.