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IFLAB-ZINC04374925

 MMsINC code: MMs02049716
Type: Neutral
Formula: C17H28N7+
SMILES:   [NH+]1(CCN(CC1)c1nc(NC2CCCCC2)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C17H27N7/c1-22-8-10-24(11-9-22)17-20-15(19-13-6-4-3-5-7-13)14-12-18-23(2)16(14)21-17/h12-13H,3-11H2,1-2H3,(H,19,20,21)/p+1

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Potential Energy
Epot(MMFF94)=44.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.46 g/mol  logS: -3.35932  SlogP: 0.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676924  Sterimol/B1: 2.21592  Sterimol/B2: 3.22867  Sterimol/B3: 3.59559
  Sterimol/B4: 11.0839  Sterimol/L: 14.5733 
 
 Surface and Volume Properties
  Accessible surface: 606.707  Positive charged surface: 545.293  Negative charged surface: 55.4406  Volume: 334.75
  Hydrophobic surface: 500.769  Hydrophilic surface: 105.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02049717
IFLAB-ZINC04374925