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CHEMDIV-ZINC00751924

 MMsINC code: MMs00858405
Type: Neutral
Formula: C23H20N4O3
SMILES:   o1cccc1CNC(=O)c1cnn(c1NC(=O)c1ccccc1C)-c1ccccc1
InChI:   InChI=1/C23H20N4O3/c1-16-8-5-6-12-19(16)23(29)26-21-20(22(28)24-14-18-11-7-13-30-18)15-25-27(21)17-9-3-2-4-10-17/h2-13,15H,14H2,1H3,(H,24,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.95956  SlogP: 4.22242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070274  Sterimol/B1: 2.37947  Sterimol/B2: 5.48016  Sterimol/B3: 5.48787
  Sterimol/B4: 7.34024  Sterimol/L: 17.2587 
 
 Surface and Volume Properties
  Accessible surface: 675.521  Positive charged surface: 377.735  Negative charged surface: 297.786  Volume: 379.75
  Hydrophobic surface: 589.738  Hydrophilic surface: 85.783
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.