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AURORAFEINCHEMIE-ZINC05556297

 MMsINC code: MMs00476138
Type: Neutral
Formula: C21H18ClN3O2
SMILES:   Clc1nc2c(cc1\C=N\NC(=O)C1CC1c1ccccc1)cc(OC)cc2
InChI:   InChI=1/C21H18ClN3O2/c1-27-16-7-8-19-14(10-16)9-15(20(22)24-19)12-23-25-21(26)18-11-17(18)13-5-3-2-4-6-13/h2-10,12,17-18H,11H2,1H3,(H,25,26)/b23-12+/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.847 g/mol  logS: -5.26574  SlogP: 4.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219651  Sterimol/B1: 3.08205  Sterimol/B2: 3.13862  Sterimol/B3: 4.71336
  Sterimol/B4: 4.7528  Sterimol/L: 22.7952 
 
 Surface and Volume Properties
  Accessible surface: 659.672  Positive charged surface: 385.643  Negative charged surface: 268.62  Volume: 355.375
  Hydrophobic surface: 533.008  Hydrophilic surface: 126.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.