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ASINEX-ZINC00075578

 MMsINC code: MMs00069996
Type: Neutral
Formula: C13H22N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CCCCCC1
InChI:   InChI=1/C13H21N5/c1-10-9-11(2)16-13(15-10)17-12(14)18-7-5-3-4-6-8-18/h9H,3-8H2,1-2H3,(H2,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-70.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -2.58587  SlogP: 0.49644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579717  Sterimol/B1: 2.78591  Sterimol/B2: 3.76696  Sterimol/B3: 4.04017
  Sterimol/B4: 5.53942  Sterimol/L: 13.5004 
 
 Surface and Volume Properties
  Accessible surface: 503.082  Positive charged surface: 394.102  Negative charged surface: 108.979  Volume: 257.875
  Hydrophobic surface: 428.6  Hydrophilic surface: 74.482
 
 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


MMs00069997
ASINEX-ZINC00075578