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ASINEX-ZINC00200142

 MMsINC code: MMs00091089
Type: Neutral
Formula: C14H24N5+
SMILES:   [NH2+]=C(N(C)C1CCCCC1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C14H23N5/c1-10-9-11(2)17-14(16-10)18-13(15)19(3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3,(H2,15,16,17,18)/p+1

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Potential Energy
Epot(MMFF94)=-69.6979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.381 g/mol  logS: -3.10109  SlogP: 0.88494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485731  Sterimol/B1: 2.02246  Sterimol/B2: 3.25265  Sterimol/B3: 3.58618
  Sterimol/B4: 7.20183  Sterimol/L: 15.6708 
 
 Surface and Volume Properties
  Accessible surface: 535.043  Positive charged surface: 418.174  Negative charged surface: 116.869  Volume: 278.375
  Hydrophobic surface: 461.982  Hydrophilic surface: 73.061
 
 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


MMs00091090
ASINEX-ZINC00200142