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ASINEX-ZINC00102470

 MMsINC code: MMs00075276
Type: Neutral
Formula: C15H20N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)NC(C)c1ccccc1
InChI:   InChI=1/C15H19N5/c1-10-9-11(2)18-15(17-10)20-14(16)19-12(3)13-7-5-4-6-8-13/h4-9,12H,1-3H3,(H3,16,17,18,19,20)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-68.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -3.83105  SlogP: 1.06674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510501  Sterimol/B1: 2.22651  Sterimol/B2: 3.47202  Sterimol/B3: 4.04857
  Sterimol/B4: 7.3444  Sterimol/L: 16.0812 
 
 Surface and Volume Properties
  Accessible surface: 547.373  Positive charged surface: 367.526  Negative charged surface: 179.848  Volume: 280.75
  Hydrophobic surface: 434.114  Hydrophilic surface: 113.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00075277
ASINEX-ZINC00102470