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AURORAFEINCHEMIE-ZINC04064991

 MMsINC code: MMs00465413
Type: Neutral
Formula: C22H19ClFN3O2
SMILES:   Clc1cc(ccc1)CN1CC(=O)N2CCc3c([nH]c4c3cc(F)cc4)C2(C)C1=O
InChI:   InChI=1/C22H19ClFN3O2/c1-22-20-16(17-10-15(24)5-6-18(17)25-20)7-8-27(22)19(28)12-26(21(22)29)11-13-3-2-4-14(23)9-13/h2-6,9-10,25H,7-8,11-12H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.864 g/mol  logS: -5.39151  SlogP: 4.18057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895409  Sterimol/B1: 2.09509  Sterimol/B2: 5.22664  Sterimol/B3: 5.32201
  Sterimol/B4: 6.16633  Sterimol/L: 18.2536 
 
 Surface and Volume Properties
  Accessible surface: 617.831  Positive charged surface: 330.186  Negative charged surface: 282.773  Volume: 364.5
  Hydrophobic surface: 528.469  Hydrophilic surface: 89.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.