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CHEMBRIDGE-ZINC00203001

 MMsINC code: MMs00595324
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)N(C)C)-c1ccccc1
InChI:   InChI=1/C19H19N3O2/c1-21(2)19(23)17-13-22(15-7-5-4-6-8-15)20-18(17)14-9-11-16(24-3)12-10-14/h4-13H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.02449  SlogP: 3.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331966  Sterimol/B1: 2.14979  Sterimol/B2: 3.14404  Sterimol/B3: 3.71136
  Sterimol/B4: 9.47962  Sterimol/L: 17.4134 
 
 Surface and Volume Properties
  Accessible surface: 588.014  Positive charged surface: 386.051  Negative charged surface: 201.963  Volume: 317.125
  Hydrophobic surface: 527.88  Hydrophilic surface: 60.134
 
 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.