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CHEMDIV-ZINC06737628

 MMsINC code: MMs01005873
Type: Neutral
Formula: C23H20N4O3
SMILES:   O1CCOc2c1cc(NC(=O)CCc1nc3cccnc3n1-c1ccccc1)cc2
InChI:   InChI=1/C23H20N4O3/c28-22(25-16-8-9-19-20(15-16)30-14-13-29-19)11-10-21-26-18-7-4-12-24-23(18)27(21)17-5-2-1-3-6-17/h1-9,12,15H,10-11,13-14H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.49617  SlogP: 3.76297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360659  Sterimol/B1: 2.53765  Sterimol/B2: 2.95273  Sterimol/B3: 3.95972
  Sterimol/B4: 9.5921  Sterimol/L: 20.1027 
 
 Surface and Volume Properties
  Accessible surface: 681.024  Positive charged surface: 455.865  Negative charged surface: 225.159  Volume: 376.75
  Hydrophobic surface: 587.622  Hydrophilic surface: 93.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.