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COMGENEX-ZINC00740964

 MMsINC code: MMs01126392
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)N(C(C)C)CC(=O)N(CC1OCCC1)Cc1occc1
InChI:   InChI=1/C22H27ClN2O4/c1-16(2)25(22(27)17-6-3-7-18(23)12-17)15-21(26)24(13-19-8-4-10-28-19)14-20-9-5-11-29-20/h3-4,6-8,10,12,16,20H,5,9,11,13-15H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=275.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -5.0948  SlogP: 4.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104848  Sterimol/B1: 2.91723  Sterimol/B2: 3.85064  Sterimol/B3: 4.24491
  Sterimol/B4: 10.0634  Sterimol/L: 15.3061 
 
 Surface and Volume Properties
  Accessible surface: 661.397  Positive charged surface: 387.589  Negative charged surface: 273.808  Volume: 393.25
  Hydrophobic surface: 572.257  Hydrophilic surface: 89.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.