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CHEMBRIDGE-ZINC02893900

 MMsINC code: MMs00737287
Type: Neutral
Formula: C19H24ClN2+
SMILES:   Clc1cc(ccc1)C[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H23ClN2/c1-15-6-7-16(2)19(12-15)22-10-8-21(9-11-22)14-17-4-3-5-18(20)13-17/h3-7,12-13H,8-11,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.868 g/mol  logS: -4.47121  SlogP: 3.12834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090323  Sterimol/B1: 2.34161  Sterimol/B2: 3.70355  Sterimol/B3: 5.27852
  Sterimol/B4: 7.1342  Sterimol/L: 16.2849 
 
 Surface and Volume Properties
  Accessible surface: 581.119  Positive charged surface: 365.442  Negative charged surface: 215.677  Volume: 329.25
  Hydrophobic surface: 551.202  Hydrophilic surface: 29.917
 
 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


MMs00737288
CHEMBRIDGE-ZINC02893900