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AURORAFEINCHEMIE-ZINC04995450

 MMsINC code: MMs00471966
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccc(cc1)C1=NN2C(C1)c1c(OC23CCN(CC3)C(=O)C)cccc1
InChI:   InChI=1/C22H22ClN3O2/c1-15(27)25-12-10-22(11-13-25)26-20(18-4-2-3-5-21(18)28-22)14-19(24-26)16-6-8-17(23)9-7-16/h2-9,20H,10-14H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -4.97188  SlogP: 4.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144649  Sterimol/B1: 2.41588  Sterimol/B2: 2.499  Sterimol/B3: 5.27933
  Sterimol/B4: 10.9268  Sterimol/L: 15.5911 
 
 Surface and Volume Properties
  Accessible surface: 625.356  Positive charged surface: 354.538  Negative charged surface: 270.819  Volume: 369.25
  Hydrophobic surface: 575.114  Hydrophilic surface: 50.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.