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ASINEX-ZINC02061481

 MMsINC code: MMs00262071
Type: Neutral
Formula: C21H27ClN3+
SMILES:   Clc1ccc(cc1)-c1c(CCCC)c([nH+]c(N)c1C#N)CCCCC
InChI:   InChI=1/C21H26ClN3/c1-3-5-7-9-19-17(8-6-4-2)20(18(14-23)21(24)25-19)15-10-12-16(22)13-11-15/h10-13H,3-9H2,1-2H3,(H2,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.921 g/mol  logS: -7.41304  SlogP: 5.35022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155751  Sterimol/B1: 3.96029  Sterimol/B2: 4.98994  Sterimol/B3: 6.24377
  Sterimol/B4: 7.00792  Sterimol/L: 17.339 
 
 Surface and Volume Properties
  Accessible surface: 665.118  Positive charged surface: 428.822  Negative charged surface: 235.763  Volume: 373.125
  Hydrophobic surface: 481.709  Hydrophilic surface: 183.409
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00262072
ASINEX-ZINC02061481