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PUBCHEM-ZINC03725789

 MMsINC code: MMs03058095
Type: Ionized
Formula: C22H30ClN2O3+
SMILES:   Clc1cc(C([NH+]2CCNCC2)c2cc(OCC)c(OCC)cc2)c(OC)cc1
InChI:   InChI=1/C22H29ClN2O3/c1-4-27-20-8-6-16(14-21(20)28-5-2)22(25-12-10-24-11-13-25)18-15-17(23)7-9-19(18)26-3/h6-9,14-15,22,24H,4-5,10-13H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.946 g/mol  logS: -4.45547  SlogP: 2.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307978  Sterimol/B1: 3.67787  Sterimol/B2: 5.3139  Sterimol/B3: 6.3739
  Sterimol/B4: 7.97718  Sterimol/L: 15.2285 
 
 Surface and Volume Properties
  Accessible surface: 716.095  Positive charged surface: 529.25  Negative charged surface: 186.845  Volume: 404.625
  Hydrophobic surface: 623.198  Hydrophilic surface: 92.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03058094
PUBCHEM-ZINC03725789