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NCID-ZINC04806113

 MMsINC code: MMs02409053
Type: Neutral
Formula: C23H44N7+
SMILES:   [nH+]1c2nc(nc(NCCCCCC)c2[nH]c1NCCCCCC)NCCCCCC
InChI:   InChI=1/C23H43N7/c1-4-7-10-13-16-24-20-19-21(29-22(27-19)25-17-14-11-8-5-2)30-23(28-20)26-18-15-12-9-6-3/h4-18H2,1-3H3,(H4,24,25,26,27,28,29,30)/p+1

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Potential Energy
Epot(MMFF94)=-57.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.654 g/mol  logS: -8.57559  SlogP: 5.7486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111573  Sterimol/B1: 2.37447  Sterimol/B2: 2.37835  Sterimol/B3: 2.39041
  Sterimol/B4: 15.3028  Sterimol/L: 25.6383 
 
 Surface and Volume Properties
  Accessible surface: 908.396  Positive charged surface: 773.834  Negative charged surface: 134.562  Volume: 463
  Hydrophobic surface: 672.224  Hydrophilic surface: 236.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02409054
NCID-ZINC04806113