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IBS-ZINC02362938

 MMsINC code: MMs01843757
Type: Neutral
Formula: C22H26ClN3O
SMILES:   Clc1cc(ccc1)C(=O)NC(C)c1nc2c(n1CCCCCC)cccc2
InChI:   InChI=1/C22H26ClN3O/c1-3-4-5-8-14-26-20-13-7-6-12-19(20)25-21(26)16(2)24-22(27)17-10-9-11-18(23)15-17/h6-7,9-13,15-16H,3-5,8,14H2,1-2H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.923 g/mol  logS: -6.58058  SlogP: 6.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159287  Sterimol/B1: 2.20977  Sterimol/B2: 3.60177  Sterimol/B3: 6.07826
  Sterimol/B4: 12.1745  Sterimol/L: 15.4197 
 
 Surface and Volume Properties
  Accessible surface: 703.568  Positive charged surface: 404.755  Negative charged surface: 298.813  Volume: 384.375
  Hydrophobic surface: 611.533  Hydrophilic surface: 92.035
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.