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CHEMDIV-ZINC02974936

MMsINC code: MMs00900306

Type: Neutral
Formula: C26H22N4
SMILES:   n1cnc2n(cc(c2c1Nc1ccc(cc1)C)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C26H22N4/c1-18-11-13-21(14-12-18)29-25-24-23(20-8-4-3-5-9-20)16-30(26(24)28-17-27-25)22-10-6-7-19(2)15-22/h3-17H,1-2H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.49 g/mol  logS: -8.83837  SlogP: 6.44794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052345  Sterimol/B1: 3.16777  Sterimol/B2: 3.56363  Sterimol/B3: 3.94699
  Sterimol/B4: 9.42853  Sterimol/L: 18.9176 
 
 Surface and Volume Properties
  Accessible surface: 683.142  Positive charged surface: 413.196  Negative charged surface: 265.215  Volume: 395.875
  Hydrophobic surface: 625.655  Hydrophilic surface: 57.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.