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ASINEX-ZINC04875306

 MMsINC code: MMs00392169
Type: Ionized
Formula: C19H29N6O+
SMILES:   O=C(N)C1CC[NH+](CC1)C(CCC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C19H28N6O/c1-2-6-17(24-12-10-16(11-13-24)18(20)26)19-21-22-23-25(19)14-9-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3,(H2,20,26)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.482 g/mol  logS: -2.36934  SlogP: 0.89907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192771  Sterimol/B1: 1.99778  Sterimol/B2: 3.28273  Sterimol/B3: 7.30926
  Sterimol/B4: 9.91939  Sterimol/L: 16.2861 
 
 Surface and Volume Properties
  Accessible surface: 642.341  Positive charged surface: 406.374  Negative charged surface: 201.86  Volume: 365.875
  Hydrophobic surface: 475.66  Hydrophilic surface: 166.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00392168
ASINEX-ZINC04875306