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PUBCHEM-ZINC03686304

 MMsINC code: MMs03041551
Type: Ionized
Formula: C19H25ClN2+2
SMILES:   Clc1cc(ccc1)C([NH+]1CCC[NH2+]CC1)c1cc(ccc1)C
InChI:   InChI=1/C19H23ClN2/c1-15-5-2-6-16(13-15)19(17-7-3-8-18(20)14-17)22-11-4-9-21-10-12-22/h2-3,5-8,13-14,19,21H,4,9-12H2,1H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6157 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: 0.214472  Sterimol/B1: 2.69574  Sterimol/B2: 3.4559  Sterimol/B3: 5.57897
  Sterimol/B4: 8.96636  Sterimol/L: 13.5156 
 
 Surface and Volume Properties
  Accessible surface: 569.019  Positive charged surface: 380.321  Negative charged surface: 188.698  Volume: 330.875
  Hydrophobic surface: 508.953  Hydrophilic surface: 60.066
 
 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:


MMs03041550
PUBCHEM-ZINC03686304