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COMGENEX-ZINC00749759

 MMsINC code: MMs01127592
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1ccccc1C(=O)Nc1cc(C(=O)N(CC)CC)c(N2CCCC2)cc1
InChI:   InChI=1/C22H26ClN3O2/c1-3-25(4-2)22(28)18-15-16(11-12-20(18)26-13-7-8-14-26)24-21(27)17-9-5-6-10-19(17)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -5.26351  SlogP: 4.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106583  Sterimol/B1: 2.39776  Sterimol/B2: 3.24889  Sterimol/B3: 5.79673
  Sterimol/B4: 9.99791  Sterimol/L: 17.3376 
 
 Surface and Volume Properties
  Accessible surface: 672.587  Positive charged surface: 424.86  Negative charged surface: 247.727  Volume: 388.375
  Hydrophobic surface: 571.153  Hydrophilic surface: 101.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.