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CHEMDIV-ZINC06737974

 MMsINC code: MMs01006249
Type: Neutral
Formula: C20H19N3O3
SMILES:   O1CCN(CC1)c1cc(NCC)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C20H19N3O3/c1-2-21-14-11-15(23-7-9-25-10-8-23)18-17-16(14)19(24)12-5-3-4-6-13(12)20(17)26-22-18/h3-6,11,21H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -5.04296  SlogP: 3.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568678  Sterimol/B1: 2.06904  Sterimol/B2: 3.54887  Sterimol/B3: 3.6053
  Sterimol/B4: 9.74197  Sterimol/L: 15.7573 
 
 Surface and Volume Properties
  Accessible surface: 581.171  Positive charged surface: 400.188  Negative charged surface: 175.006  Volume: 325.125
  Hydrophobic surface: 459.891  Hydrophilic surface: 121.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.