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ASINEX-ZINC00075679

 MMsINC code: MMs00070025
Type: Neutral
Formula: C13H22N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CCC(CC1)C
InChI:   InChI=1/C13H21N5/c1-9-4-6-18(7-5-9)12(14)17-13-15-10(2)8-11(3)16-13/h8-9H,4-7H2,1-3H3,(H2,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-72.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -2.89932  SlogP: 0.35234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544396  Sterimol/B1: 2.24639  Sterimol/B2: 3.26726  Sterimol/B3: 3.96607
  Sterimol/B4: 7.32844  Sterimol/L: 14.7468 
 
 Surface and Volume Properties
  Accessible surface: 516.02  Positive charged surface: 401.754  Negative charged surface: 114.266  Volume: 259.75
  Hydrophobic surface: 416.093  Hydrophilic surface: 99.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00070026
ASINEX-ZINC00075679