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ENAMINE-ZINC05424442

 MMsINC code: MMs01611417
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)CN1c2c(OC1=O)cccc2
InChI:   InChI=1/C19H18ClN3O3/c20-14-5-1-2-6-15(14)21-9-11-22(12-10-21)18(24)13-23-16-7-3-4-8-17(16)26-19(23)25/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -4.72783  SlogP: 3.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053753  Sterimol/B1: 2.51896  Sterimol/B2: 3.32517  Sterimol/B3: 4.01459
  Sterimol/B4: 7.46698  Sterimol/L: 17.6602 
 
 Surface and Volume Properties
  Accessible surface: 596.548  Positive charged surface: 338.226  Negative charged surface: 258.322  Volume: 333.125
  Hydrophobic surface: 496.777  Hydrophilic surface: 99.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.