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PUBCHEM-ZINC05978521

MMsINC code: MMs03473892

Type: Neutral
Formula: C22H26ClNO
SMILES:   Clc1ccc(cc1)C(NC(=O)Cc1ccccc1)C1CC1CCCC
InChI:   InChI=1/C22H26ClNO/c1-2-3-9-18-15-20(18)22(17-10-12-19(23)13-11-17)24-21(25)14-16-7-5-4-6-8-16/h4-8,10-13,18,20,22H,2-3,9,14-15H2,1H3,(H,24,25)/t18-,20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.909 g/mol  logS: -6.78426  SlogP: 5.66177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942128  Sterimol/B1: 3.65113  Sterimol/B2: 3.79823  Sterimol/B3: 4.37627
  Sterimol/B4: 10.8406  Sterimol/L: 16.8725 
 
 Surface and Volume Properties
  Accessible surface: 685.903  Positive charged surface: 412.098  Negative charged surface: 273.805  Volume: 371
  Hydrophobic surface: 624.451  Hydrophilic surface: 61.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.