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IFLAB-ZINC04375014

 MMsINC code: MMs02049768
Type: Neutral
Formula: C16H26N7+
SMILES:   [NH+]1(CCN(CC1)c1nc(N2CCCCC2)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C16H25N7/c1-20-8-10-23(11-9-20)16-18-14-13(12-17-21(14)2)15(19-16)22-6-4-3-5-7-22/h12H,3-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=55.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.433 g/mol  logS: -2.77328  SlogP: 0.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577294  Sterimol/B1: 2.20606  Sterimol/B2: 3.01338  Sterimol/B3: 3.87273
  Sterimol/B4: 10.0348  Sterimol/L: 15.494 
 
 Surface and Volume Properties
  Accessible surface: 575.209  Positive charged surface: 524.66  Negative charged surface: 45.9852  Volume: 320.625
  Hydrophobic surface: 462.09  Hydrophilic surface: 113.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02049769
IFLAB-ZINC04375014