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PUBCHEM-ZINC05904176

MMsINC code: MMs03437445

Type: Neutral
Formula: C19H20N3O3+
SMILES:   O1Cc2[n+](CC1)c1c([nH]2)cc(N(C(=O)c2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C19H19N3O3/c1-21(19(23)13-3-6-15(24-2)7-4-13)14-5-8-17-16(11-14)20-18-12-25-10-9-22(17)18/h3-8,11H,9-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=175.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -3.68544  SlogP: 2.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167972  Sterimol/B1: 2.39421  Sterimol/B2: 2.54939  Sterimol/B3: 3.42769
  Sterimol/B4: 5.65288  Sterimol/L: 19.531 
 
 Surface and Volume Properties
  Accessible surface: 574.573  Positive charged surface: 438.358  Negative charged surface: 136.214  Volume: 317.875
  Hydrophobic surface: 454.309  Hydrophilic surface: 120.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.