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CHEMDIV-ZINC01447653

 MMsINC code: MMs00865927
Type: Neutral
Formula: C26H22N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCc2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C26H22N4O/c1-31-22-14-12-21(13-15-22)30-17-23(20-10-6-3-7-11-20)24-25(28-18-29-26(24)30)27-16-19-8-4-2-5-9-19/h2-15,17-18H,16H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.489 g/mol  logS: -7.88495  SlogP: 5.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049062  Sterimol/B1: 3.28824  Sterimol/B2: 4.06926  Sterimol/B3: 5.15848
  Sterimol/B4: 6.41472  Sterimol/L: 20.5883 
 
 Surface and Volume Properties
  Accessible surface: 686.8  Positive charged surface: 451.25  Negative charged surface: 231.016  Volume: 404.625
  Hydrophobic surface: 605.729  Hydrophilic surface: 81.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.