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AURORAFEINCHEMIE-ZINC06740913

 MMsINC code: MMs00480716
Type: Neutral
Formula: C22H26ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C22H26ClN3O3/c1-15(2)20(25-21(27)16-3-5-17(23)6-4-16)22(28)24-18-7-9-19(10-8-18)26-11-13-29-14-12-26/h3-10,15,20H,11-14H2,1-2H3,(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.921 g/mol  logS: -5.21137  SlogP: 3.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426239  Sterimol/B1: 2.23823  Sterimol/B2: 3.80825  Sterimol/B3: 3.95826
  Sterimol/B4: 9.18507  Sterimol/L: 20.1019 
 
 Surface and Volume Properties
  Accessible surface: 694.133  Positive charged surface: 428.765  Negative charged surface: 265.368  Volume: 391.875
  Hydrophobic surface: 578.779  Hydrophilic surface: 115.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.