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AURORAFEINCHEMIE-ZINC02634798

 MMsINC code: MMs00455253
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCCC
InChI:   InChI=1/C22H24ClN3O2/c1-2-3-12-24-22(28)20(26-21(27)17-9-4-6-10-18(17)23)13-15-14-25-19-11-7-5-8-16(15)19/h4-11,14,20,25H,2-3,12-13H2,1H3,(H,24,28)(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -5.60134  SlogP: 4.07867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532157  Sterimol/B1: 3.93539  Sterimol/B2: 4.5601  Sterimol/B3: 5.93161
  Sterimol/B4: 6.32364  Sterimol/L: 17.9042 
 
 Surface and Volume Properties
  Accessible surface: 658.159  Positive charged surface: 402.85  Negative charged surface: 252.321  Volume: 379.125
  Hydrophobic surface: 540.368  Hydrophilic surface: 117.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.