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COMGENEX-ZINC00741937

 MMsINC code: MMs01126701
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1ccccc1C(=O)Nc1cc(C(=O)NC(CC)C)c(N2CCCC2)cc1
InChI:   InChI=1/C22H26ClN3O2/c1-3-15(2)24-22(28)18-14-16(10-11-20(18)26-12-6-7-13-26)25-21(27)17-8-4-5-9-19(17)23/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,24,28)(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -5.57127  SlogP: 4.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784027  Sterimol/B1: 2.10742  Sterimol/B2: 2.4341  Sterimol/B3: 5.52172
  Sterimol/B4: 10.6598  Sterimol/L: 16.4485 
 
 Surface and Volume Properties
  Accessible surface: 685.331  Positive charged surface: 438.663  Negative charged surface: 246.668  Volume: 385.875
  Hydrophobic surface: 580.923  Hydrophilic surface: 104.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.