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CHEMDIV-ZINC06750383

 MMsINC code: MMs01013175
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1C(=O)NCCc1ccccc1
InChI:   InChI=1/C19H19N3O2/c1-24-16-9-7-15(8-10-16)18-17(13-21-22-18)19(23)20-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.24198  SlogP: 3.05777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492644  Sterimol/B1: 2.34754  Sterimol/B2: 3.34674  Sterimol/B3: 4.02917
  Sterimol/B4: 10.3812  Sterimol/L: 16.3744 
 
 Surface and Volume Properties
  Accessible surface: 600.68  Positive charged surface: 386.805  Negative charged surface: 213.876  Volume: 317.875
  Hydrophobic surface: 475.429  Hydrophilic surface: 125.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.