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PUBCHEM-ZINC03707036

 MMsINC code: MMs03051983
Type: Ionized
Formula: C21H28Cl2N2O2+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1cc(OCC)c(OC)cc1
InChI:   InChI=1/C21H26Cl2N2O2/c1-3-27-20-14-16(6-8-19(20)26-2)21(25-11-4-9-24-10-12-25)15-5-7-17(22)18(23)13-15/h5-8,13-14,21,24H,3-4,9-12H2,1-2H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.373 g/mol  logS: -4.98955  SlogP: 2.4376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225815  Sterimol/B1: 2.446  Sterimol/B2: 5.45729  Sterimol/B3: 7.56978
  Sterimol/B4: 8.218  Sterimol/L: 15.0527 
 
 Surface and Volume Properties
  Accessible surface: 681.846  Positive charged surface: 466.001  Negative charged surface: 215.845  Volume: 396.125
  Hydrophobic surface: 589.393  Hydrophilic surface: 92.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs03051982
PUBCHEM-ZINC03707036