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NCID-ZINC04691967

 MMsINC code: MMs02393593
Type: Neutral
Formula: C17H37N7+2
SMILES:   [NH+](CCCNc1nc(ncn1)NCCC[NH+](CC)CC)(CC)CC
InChI:   InChI=1/C17H35N7/c1-5-23(6-2)13-9-11-18-16-20-15-21-17(22-16)19-12-10-14-24(7-3)8-4/h15H,5-14H2,1-4H3,(H2,18,19,20,21,22)/p+2

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Potential Energy
Epot(MMFF94)=-44.1224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.532 g/mol  logS: -2.70598  SlogP: -0.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392219  Sterimol/B1: 2.09586  Sterimol/B2: 2.80022  Sterimol/B3: 5.49359
  Sterimol/B4: 8.29651  Sterimol/L: 21.3232 
 
 Surface and Volume Properties
  Accessible surface: 728.128  Positive charged surface: 609.236  Negative charged surface: 118.891  Volume: 380.5
  Hydrophobic surface: 480.97  Hydrophilic surface: 247.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02393594
NCID-ZINC04691967