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CHEMBRIDGE-ZINC02201367

 MMsINC code: MMs00704247
Type: Neutral
Formula: C18H20ClN2+
SMILES:   Clc1ccccc1Cn1c2c([nH+]c1CCCC)cccc2
InChI:   InChI=1/C18H19ClN2/c1-2-3-12-18-20-16-10-6-7-11-17(16)21(18)13-14-8-4-5-9-15(14)19/h4-11H,2-3,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.825 g/mol  logS: -5.40089  SlogP: 4.76607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137699  Sterimol/B1: 2.49418  Sterimol/B2: 2.76959  Sterimol/B3: 4.03701
  Sterimol/B4: 8.84533  Sterimol/L: 14.0805 
 
 Surface and Volume Properties
  Accessible surface: 535.996  Positive charged surface: 332.28  Negative charged surface: 203.716  Volume: 306.5
  Hydrophobic surface: 471.101  Hydrophilic surface: 64.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00704248
CHEMBRIDGE-ZINC02201367