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CHEMBRIDGE-ZINC02203086

 MMsINC code: MMs00704290
Type: Neutral
Formula: C18H20ClN2+
SMILES:   Clc1ccc(cc1)Cn1c2c([nH+]c1CCCC)cccc2
InChI:   InChI=1/C18H19ClN2/c1-2-3-8-18-20-16-6-4-5-7-17(16)21(18)13-14-9-11-15(19)12-10-14/h4-7,9-12H,2-3,8,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1112 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: 0.143161  Sterimol/B1: 2.60817  Sterimol/B2: 3.12882  Sterimol/B3: 4.10966
  Sterimol/B4: 10.2144  Sterimol/L: 14.0619 
 
 Surface and Volume Properties
  Accessible surface: 559.517  Positive charged surface: 330.944  Negative charged surface: 228.573  Volume: 304.875
  Hydrophobic surface: 494.029  Hydrophilic surface: 65.488
 
 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


MMs00704291
CHEMBRIDGE-ZINC02203086