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PUBCHEM-ZINC03726501

 MMsINC code: MMs03058565
Type: Ionized
Formula: C20H25Cl2N2+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H24Cl2N2/c1-14(2)15-3-5-16(6-4-15)20(24-11-9-23-10-12-24)18-8-7-17(21)13-19(18)22/h3-8,13-14,20,23H,9-12H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.34 g/mol  logS: -5.88856  SlogP: 3.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142519  Sterimol/B1: 3.53739  Sterimol/B2: 5.42856  Sterimol/B3: 6.70022
  Sterimol/B4: 6.97866  Sterimol/L: 14.5256 
 
 Surface and Volume Properties
  Accessible surface: 625.014  Positive charged surface: 385.416  Negative charged surface: 239.598  Volume: 362.5
  Hydrophobic surface: 547.881  Hydrophilic surface: 77.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03058564
PUBCHEM-ZINC03726501