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CHEMBRIDGE-ZINC02250171

 MMsINC code: MMs00705363
Type: Neutral
Formula: C19H23ClN3+
SMILES:   Clc1ccc(cc1)-c1c(CCC)c([nH+]c(N)c1C#N)CCCC
InChI:   InChI=1/C19H22ClN3/c1-3-5-7-17-15(6-4-2)18(16(12-21)19(22)23-17)13-8-10-14(20)11-9-13/h8-11H,3-7H2,1-2H3,(H2,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.867 g/mol  logS: -6.3826  SlogP: 4.57002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156754  Sterimol/B1: 3.10642  Sterimol/B2: 4.90634  Sterimol/B3: 5.15575
  Sterimol/B4: 6.89681  Sterimol/L: 16.389 
 
 Surface and Volume Properties
  Accessible surface: 608.255  Positive charged surface: 377.89  Negative charged surface: 229.832  Volume: 339.75
  Hydrophobic surface: 425.345  Hydrophilic surface: 182.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00705364
CHEMBRIDGE-ZINC02250171