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ASINEX-ZINC02237647

 MMsINC code: MMs00266100
Type: Ionized
Formula: C17H20N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)C[NH+]1CCc2c(C1)cccc2)C
InChI:   InChI=1/C17H19N5O2/c1-20-15-14(16(23)21(2)17(20)24)18-13(19-15)10-22-8-7-11-5-3-4-6-12(11)9-22/h3-6H,7-10H2,1-2H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.9197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -2.42497  SlogP: 0.72547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931857  Sterimol/B1: 2.3562  Sterimol/B2: 2.41445  Sterimol/B3: 5.43091
  Sterimol/B4: 6.78753  Sterimol/L: 16.1245 
 
 Surface and Volume Properties
  Accessible surface: 569.933  Positive charged surface: 426.942  Negative charged surface: 142.991  Volume: 310.125
  Hydrophobic surface: 435.672  Hydrophilic surface: 134.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00266099
ASINEX-ZINC02237647