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COMGENEX-ZINC00746296

 MMsINC code: MMs01127051
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(C(=O)NCC(C)C)c(N2CCCC2)cc1
InChI:   InChI=1/C22H26ClN3O2/c1-15(2)14-24-22(28)19-13-18(9-10-20(19)26-11-3-4-12-26)25-21(27)16-5-7-17(23)8-6-16/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -5.44583  SlogP: 4.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519202  Sterimol/B1: 2.51954  Sterimol/B2: 3.07914  Sterimol/B3: 3.73168
  Sterimol/B4: 11.8469  Sterimol/L: 17.2811 
 
 Surface and Volume Properties
  Accessible surface: 697.592  Positive charged surface: 434.516  Negative charged surface: 263.076  Volume: 385.875
  Hydrophobic surface: 578.779  Hydrophilic surface: 118.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.