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CHEMSTAR-ZINC01093749

 MMsINC code: MMs01077324
Type: Neutral
Formula: C25H24N4O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=N\NC(=O)Nc1ccccc1)c1ccccc1C
InChI:   InChI=1/C25H24N4O2/c1-19-9-5-8-14-24(19)31-16-15-29-18-20(22-12-6-7-13-23(22)29)17-26-28-25(30)27-21-10-3-2-4-11-21/h2-14,17-18H,15-16H2,1H3,(H2,27,28,30)/b26-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.62443  SlogP: 5.45072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540174  Sterimol/B1: 2.63233  Sterimol/B2: 4.68554  Sterimol/B3: 5.58507
  Sterimol/B4: 6.41551  Sterimol/L: 22.4362 
 
 Surface and Volume Properties
  Accessible surface: 737.898  Positive charged surface: 430.364  Negative charged surface: 302.151  Volume: 409.875
  Hydrophobic surface: 632.173  Hydrophilic surface: 105.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.