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PUBCHEM-ZINC03688130

 MMsINC code: MMs03042517
Type: Ionized
Formula: C19H19IN3+
SMILES:   Ic1cc(ccc1)-c1[nH]c2c(cc(cc2)C#N)c1CCCC[NH3+]
InChI:   InChI=1/C19H18IN3/c20-15-5-3-4-14(11-15)19-16(6-1-2-9-21)17-10-13(12-22)7-8-18(17)23-19/h3-5,7-8,10-11,23H,1-2,6,9,21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.286 g/mol  logS: -5.51795  SlogP: 3.87575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125874  Sterimol/B1: 2.42796  Sterimol/B2: 2.50196  Sterimol/B3: 6.45422
  Sterimol/B4: 9.86076  Sterimol/L: 13.5619 
 
 Surface and Volume Properties
  Accessible surface: 629.104  Positive charged surface: 357.125  Negative charged surface: 267.334  Volume: 338.25
  Hydrophobic surface: 446.91  Hydrophilic surface: 182.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03042516
PUBCHEM-ZINC03688130