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IFLAB-ZINC02707772

 MMsINC code: MMs01997457
Type: Tautomer
Formula: C21H28N5+
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(CCC)c2NCCCN(C)C
InChI:   InChI=1/C21H27N5/c1-5-9-16-15(2)17(14-22)21-24-18-10-6-7-11-19(18)26(21)20(16)23-12-8-13-25(3)4/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.49 g/mol  logS: -5.62152  SlogP: 3.40277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271591  Sterimol/B1: 2.96978  Sterimol/B2: 3.01561  Sterimol/B3: 6.72919
  Sterimol/B4: 9.11715  Sterimol/L: 13.4951 
 
 Surface and Volume Properties
  Accessible surface: 629.282  Positive charged surface: 460.861  Negative charged surface: 168.421  Volume: 368
  Hydrophobic surface: 481.144  Hydrophilic surface: 148.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs01997456
IFLAB-ZINC02707772