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PUBCHEM-ZINC03692762

 MMsINC code: MMs03044612
Type: Ionized
Formula: C20H26Cl2N2O+2
SMILES:   Clc1cc(C([NH+]2CCC[NH2+]CC2)c2cc(Cl)ccc2)c(OCC)cc1
InChI:   InChI=1/C20H24Cl2N2O/c1-2-25-19-8-7-17(22)14-18(19)20(15-5-3-6-16(21)13-15)24-11-4-9-23-10-12-24/h3,5-8,13-14,20,23H,2,4,9-12H2,1H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.347 g/mol  logS: -4.93917  SlogP: 2.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358843  Sterimol/B1: 2.23698  Sterimol/B2: 4.24059  Sterimol/B3: 7.36262
  Sterimol/B4: 9.06604  Sterimol/L: 13.2712 
 
 Surface and Volume Properties
  Accessible surface: 629.449  Positive charged surface: 391.608  Negative charged surface: 237.841  Volume: 370
  Hydrophobic surface: 546.972  Hydrophilic surface: 82.477
 
 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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Parent related molecule:


MMs03044611
PUBCHEM-ZINC03692762