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COMGENEX-ZINC06711443

 MMsINC code: MMs01191412
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H24ClN3O3/c23-17-8-6-7-16(13-17)21(28)26-19(15-29-22(26)10-3-1-4-11-22)20(27)25-14-18-9-2-5-12-24-18/h2,5-9,12-13,19H,1,3-4,10-11,14-15H2,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=318.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -4.81314  SlogP: 3.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818082  Sterimol/B1: 2.87639  Sterimol/B2: 3.24584  Sterimol/B3: 4.43639
  Sterimol/B4: 8.29306  Sterimol/L: 16.65 
 
 Surface and Volume Properties
  Accessible surface: 605.284  Positive charged surface: 396.966  Negative charged surface: 208.318  Volume: 371.625
  Hydrophobic surface: 564.678  Hydrophilic surface: 40.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.