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CHEMBRIDGE-ZINC02273212

 MMsINC code: MMs00705774
Type: Neutral
Formula: C19H23ClN3+
SMILES:   Clc1ccccc1-c1c(CCC)c([nH+]c(N)c1C#N)CCCC
InChI:   InChI=1/C19H22ClN3/c1-3-5-11-17-14(8-4-2)18(15(12-21)19(22)23-17)13-9-6-7-10-16(13)20/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5551 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: 0.164934  Sterimol/B1: 3.52205  Sterimol/B2: 5.04816  Sterimol/B3: 5.12412
  Sterimol/B4: 6.78564  Sterimol/L: 15.3064 
 
 Surface and Volume Properties
  Accessible surface: 593.44  Positive charged surface: 371.592  Negative charged surface: 221.566  Volume: 335.625
  Hydrophobic surface: 412.48  Hydrophilic surface: 180.96
 
 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


MMs00705775
CHEMBRIDGE-ZINC02273212