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CHEMBRIDGE-ZINC00619391

 MMsINC code: MMs00635722
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C(=O)N(C)C)-c1ccccc1
InChI:   InChI=1/C19H19N3O2/c1-21(2)19(23)17-13-22(15-9-5-4-6-10-15)20-18(17)14-8-7-11-16(12-14)24-3/h4-13H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6259 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: 0.0280813  Sterimol/B1: 2.12471  Sterimol/B2: 2.68243  Sterimol/B3: 3.21138
  Sterimol/B4: 10.8674  Sterimol/L: 15.7283 
 
 Surface and Volume Properties
  Accessible surface: 583.233  Positive charged surface: 384.095  Negative charged surface: 199.138  Volume: 317.125
  Hydrophobic surface: 525.542  Hydrophilic surface: 57.691
 
 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.