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CHEMDIV-ZINC06816552

 MMsINC code: MMs01040303
Type: Neutral
Formula: C19H20N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1nnn(-c2c(cccc2C)C)c1C
InChI:   InChI=1/C19H20N4O2/c1-12-8-7-9-13(2)18(12)23-14(3)17(21-22-23)19(24)20-15-10-5-6-11-16(15)25-4/h5-11H,1-4H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.86667  SlogP: 3.45346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351835  Sterimol/B1: 2.57315  Sterimol/B2: 2.79954  Sterimol/B3: 4.55436
  Sterimol/B4: 7.09033  Sterimol/L: 17.4494 
 
 Surface and Volume Properties
  Accessible surface: 595.238  Positive charged surface: 368.179  Negative charged surface: 227.059  Volume: 327
  Hydrophobic surface: 519.005  Hydrophilic surface: 76.233
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.