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CHEMDIV-ZINC06805311

 MMsINC code: MMs01032529
Type: Neutral
Formula: C19H17N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(C)c2ccccc2)-c2c1cccc2
InChI:   InChI=1/C19H17N3O2/c1-21(15-7-3-2-4-8-15)18(23)12-22-19-14(11-20-22)13-24-17-10-6-5-9-16(17)19/h2-11H,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.17333  SlogP: 3.6383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157563  Sterimol/B1: 1.969  Sterimol/B2: 4.82727  Sterimol/B3: 6.24901
  Sterimol/B4: 6.35482  Sterimol/L: 14.1398 
 
 Surface and Volume Properties
  Accessible surface: 551.689  Positive charged surface: 360.785  Negative charged surface: 190.904  Volume: 306.75
  Hydrophobic surface: 485.715  Hydrophilic surface: 65.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.