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PUBCHEM-ZINC03699298

 MMsINC code: MMs03047877
Type: Ionized
Formula: C19H24Cl2N2+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1ccccc1C
InChI:   InChI=1/C19H22Cl2N2/c1-14-5-2-3-6-16(14)19(23-11-4-9-22-10-12-23)15-7-8-17(20)18(21)13-15/h2-3,5-8,13,19,22H,4,9-12H2,1H3/p+2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.321 g/mol  logS: -5.0355  SlogP: 2.33872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297628  Sterimol/B1: 1.969  Sterimol/B2: 3.24865  Sterimol/B3: 6.87935
  Sterimol/B4: 9.53529  Sterimol/L: 11.7184 
 
 Surface and Volume Properties
  Accessible surface: 580.749  Positive charged surface: 342.008  Negative charged surface: 238.74  Volume: 343.875
  Hydrophobic surface: 520.714  Hydrophilic surface: 60.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03047876
PUBCHEM-ZINC03699298