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CHEMBRIDGE-ZINC04842233

 MMsINC code: MMs00799520
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1cccc1C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C17H19N3O3/c1-13(21)19-8-10-20(11-9-19)15-6-3-2-5-14(15)18-17(22)16-7-4-12-23-16/h2-7,12H,8-11H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.25663  SlogP: 2.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101266  Sterimol/B1: 2.33267  Sterimol/B2: 3.84525  Sterimol/B3: 4.85897
  Sterimol/B4: 8.40797  Sterimol/L: 14.9912 
 
 Surface and Volume Properties
  Accessible surface: 558.854  Positive charged surface: 346.687  Negative charged surface: 212.167  Volume: 301.875
  Hydrophobic surface: 469.186  Hydrophilic surface: 89.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.