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COMGENEX-ZINC06871909

 MMsINC code: MMs01218942
Type: Neutral
Formula: C22H28ClN2O3+
SMILES:   Clc1cc(ccc1)C(=O)NC(C)C1[NH+](CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C22H27ClN2O3/c1-5-25-10-9-15-12-19(27-3)20(28-4)13-18(15)21(25)14(2)24-22(26)16-7-6-8-17(23)11-16/h6-8,11-14,21H,5,9-10H2,1-4H3,(H,24,26)/p+1/t14-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.93 g/mol  logS: -4.84575  SlogP: 2.77317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901562  Sterimol/B1: 2.38317  Sterimol/B2: 2.44626  Sterimol/B3: 5.33063
  Sterimol/B4: 7.91678  Sterimol/L: 18.6163 
 
 Surface and Volume Properties
  Accessible surface: 668.895  Positive charged surface: 461.201  Negative charged surface: 207.693  Volume: 396.25
  Hydrophobic surface: 592.913  Hydrophilic surface: 75.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01218943
COMGENEX-ZINC06871909