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PUBCHEM-ZINC03699335

 MMsINC code: MMs03047889
Type: Ionized
Formula: C20H26Cl2N2O2+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C20H24Cl2N2O2/c1-25-15-5-7-19(26-2)16(13-15)20(24-10-3-8-23-9-11-24)14-4-6-17(21)18(22)12-14/h4-7,12-13,20,23H,3,8-11H2,1-2H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.346 g/mol  logS: -4.66234  SlogP: 2.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388071  Sterimol/B1: 2.25879  Sterimol/B2: 3.62561  Sterimol/B3: 8.00523
  Sterimol/B4: 10.6853  Sterimol/L: 13.0679 
 
 Surface and Volume Properties
  Accessible surface: 645.509  Positive charged surface: 447.948  Negative charged surface: 197.561  Volume: 379
  Hydrophobic surface: 575.481  Hydrophilic surface: 70.028
 
 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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Parent related molecule:


MMs03047888
PUBCHEM-ZINC03699335