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AURORAFEINCHEMIE-ZINC00020248

 MMsINC code: MMs00445517
Type: Neutral
Formula: C19H24ClN2+
SMILES:   Clc1cc2N(c3c(CCc2cc1)cccc3)CCC[NH+](C)C
InChI:   InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.868 g/mol  logS: -4.16461  SlogP: 3.11124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231751  Sterimol/B1: 2.56308  Sterimol/B2: 5.27445  Sterimol/B3: 6.49661
  Sterimol/B4: 7.62663  Sterimol/L: 12.8407 
 
 Surface and Volume Properties
  Accessible surface: 580.868  Positive charged surface: 388.543  Negative charged surface: 192.325  Volume: 327.875
  Hydrophobic surface: 520.662  Hydrophilic surface: 60.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00445518
AURORAFEINCHEMIE-ZINC00020248