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PUBCHEM-ZINC03686522

 MMsINC code: MMs03041591
Type: Ionized
Formula: C19H25ClN2+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)c1ccc(cc1)C
InChI:   InChI=1/C19H23ClN2/c1-15-3-5-16(6-4-15)19(17-7-9-18(20)10-8-17)22-13-2-11-21-12-14-22/h3-10,19,21H,2,11-14H2,1H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.876 g/mol  logS: -4.30121  SlogP: 1.68532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185388  Sterimol/B1: 3.3077  Sterimol/B2: 3.60651  Sterimol/B3: 4.46462
  Sterimol/B4: 10.0865  Sterimol/L: 13.8417 
 
 Surface and Volume Properties
  Accessible surface: 575.207  Positive charged surface: 380.582  Negative charged surface: 194.624  Volume: 331.25
  Hydrophobic surface: 516.933  Hydrophilic surface: 58.274
 
 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:


MMs03041590
PUBCHEM-ZINC03686522