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NCID-ZINC01654342

 MMsINC code: MMs02293116
Type: Neutral
Formula: C26H24N6O2
SMILES:   O=C(N(CCC#N)c1ccccc1)Nc1ccc(NC(=O)N(CCC#N)c2ccccc2)cc1
InChI:   InChI=1/C26H24N6O2/c27-17-7-19-31(23-9-3-1-4-10-23)25(33)29-21-13-15-22(16-14-21)30-26(34)32(20-8-18-28)24-11-5-2-6-12-24/h1-6,9-16H,7-8,19-20H2,(H,29,33)(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.518 g/mol  logS: -5.42582  SlogP: 5.59097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077783  Sterimol/B1: 3.2083  Sterimol/B2: 3.68659  Sterimol/B3: 7.15353
  Sterimol/B4: 8.11314  Sterimol/L: 20.0837 
 
 Surface and Volume Properties
  Accessible surface: 787.303  Positive charged surface: 448.544  Negative charged surface: 338.759  Volume: 440.875
  Hydrophobic surface: 579.137  Hydrophilic surface: 208.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.