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PUBCHEM-ZINC03719756

 MMsINC code: MMs03056333
Type: Ionized
Formula: C21H28Cl2N2O+2
SMILES:   Clc1c(cccc1Cl)C1[NH2+]CCc2c1ccc(OCC[NH+](CC)CC)c2
InChI:   InChI=1/C21H26Cl2N2O/c1-3-25(4-2)12-13-26-16-8-9-17-15(14-16)10-11-24-21(17)18-6-5-7-19(22)20(18)23/h5-9,14,21,24H,3-4,10-13H2,1-2H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.374 g/mol  logS: -5.09964  SlogP: 2.60127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822615  Sterimol/B1: 1.969  Sterimol/B2: 3.21298  Sterimol/B3: 6.06647
  Sterimol/B4: 7.276  Sterimol/L: 17.7898 
 
 Surface and Volume Properties
  Accessible surface: 683.432  Positive charged surface: 439.562  Negative charged surface: 243.87  Volume: 389
  Hydrophobic surface: 592.13  Hydrophilic surface: 91.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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MMs03056332
PUBCHEM-ZINC03719756