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NCID-ZINC01768169

 MMsINC code: MMs02370463
Type: Neutral
Formula: C26H20N4O
SMILES:   Oc1ccccc1-c1nc(ncc1C)-n1nc(cc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H20N4O/c1-18-17-27-26(28-25(18)21-14-8-9-15-24(21)31)30-23(20-12-6-3-7-13-20)16-22(29-30)19-10-4-2-5-11-19/h2-17,31H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.473 g/mol  logS: -8.02745  SlogP: 5.67732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402583  Sterimol/B1: 3.47166  Sterimol/B2: 3.52446  Sterimol/B3: 6.43514
  Sterimol/B4: 8.42514  Sterimol/L: 16.4814 
 
 Surface and Volume Properties
  Accessible surface: 691.383  Positive charged surface: 393.604  Negative charged surface: 295.331  Volume: 396.625
  Hydrophobic surface: 609.098  Hydrophilic surface: 82.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.