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IBS-ZINC05352176

 MMsINC code: MMs01943954
Type: Neutral
Formula: C19H26N5+
SMILES:   [NH+](CCCNc1ncnc2n(c(C)c(c12)C)-c1ccccc1)(C)C
InChI:   InChI=1/C19H25N5/c1-14-15(2)24(16-9-6-5-7-10-16)19-17(14)18(21-13-22-19)20-11-8-12-23(3)4/h5-7,9-10,13H,8,11-12H2,1-4H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -4.18942  SlogP: 1.98384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234161  Sterimol/B1: 2.43151  Sterimol/B2: 3.13205  Sterimol/B3: 3.27523
  Sterimol/B4: 7.79331  Sterimol/L: 19.7632 
 
 Surface and Volume Properties
  Accessible surface: 627.02  Positive charged surface: 484.115  Negative charged surface: 137.81  Volume: 345.5
  Hydrophobic surface: 504.444  Hydrophilic surface: 122.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01943955
IBS-ZINC05352176