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PUBCHEM-ZINC05751779

 MMsINC code: MMs03371065
Type: Ionized
Formula: C19H23N4+
SMILES:   [NH+](CCc1nc(Nc2cc(ccc2)C)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C19H22N4/c1-14-7-6-8-15(13-14)20-19-16-9-4-5-10-17(16)21-18(22-19)11-12-23(2)3/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -4.28027  SlogP: 2.36879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756871  Sterimol/B1: 2.87049  Sterimol/B2: 2.93995  Sterimol/B3: 4.79025
  Sterimol/B4: 9.4102  Sterimol/L: 15.9822 
 
 Surface and Volume Properties
  Accessible surface: 616.02  Positive charged surface: 437.106  Negative charged surface: 173.346  Volume: 327.625
  Hydrophobic surface: 518.708  Hydrophilic surface: 97.312
 
 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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Parent related molecule:


MMs03371064
PUBCHEM-ZINC05751779