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CHEMBLOCK-ZINC00088460

 MMsINC code: MMs00495787
Type: Neutral
Formula: C16H17ClN3+
SMILES:   Clc1ccccc1-c1cc([nH+]c(N)c1C#N)CC(C)C
InChI:   InChI=1/C16H16ClN3/c1-10(2)7-11-8-13(14(9-18)16(19)20-11)12-5-3-4-6-15(12)17/h3-6,8,10H,7H2,1-2H3,(H2,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.786 g/mol  logS: -5.19169  SlogP: 3.47345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124535  Sterimol/B1: 3.38238  Sterimol/B2: 4.05459  Sterimol/B3: 4.91568
  Sterimol/B4: 5.8996  Sterimol/L: 13.8639 
 
 Surface and Volume Properties
  Accessible surface: 526.423  Positive charged surface: 310.828  Negative charged surface: 215.307  Volume: 284
  Hydrophobic surface: 355.838  Hydrophilic surface: 170.585
 
 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


MMs00495788
CHEMBLOCK-ZINC00088460