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CHEMDIV-ZINC04247474

 MMsINC code: MMs00932651
Type: Neutral
Formula: C26H23N5O
SMILES:   O(Cc1ccccc1)c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)cc1
InChI:   InChI=1/C26H23N5O/c1-18-8-13-24(19(2)14-18)31-26-23(15-29-31)25(27-17-28-26)30-21-9-11-22(12-10-21)32-16-20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -7.43708  SlogP: 6.02134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256787  Sterimol/B1: 2.20188  Sterimol/B2: 3.63575  Sterimol/B3: 3.686
  Sterimol/B4: 6.92159  Sterimol/L: 24.2277 
 
 Surface and Volume Properties
  Accessible surface: 742.338  Positive charged surface: 460.661  Negative charged surface: 276.877  Volume: 416.375
  Hydrophobic surface: 666.389  Hydrophilic surface: 75.949
 
 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.