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NCID-ZINC05847436

 MMsINC code: MMs02507036
Type: Ionized
Formula: C18H40N6O4+2
SMILES:   O=C([O-])C[NH+]1CCN(CC[NH+](CCN(CC1)CCC[NH3+])CC(=O)[O-])CCC
[NH3+]
InChI:   InChI=1/C18H38N6O4/c19-3-1-5-21-7-11-23(15-17(25)26)13-9-22(6-2-4-20)10-14-24(12-8-21)16-18(27)28/h1-16,19-20H2,(H,25,26)(H,27,28)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.556 g/mol  logS: 0.46778  SlogP: -8.8624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125534  Sterimol/B1: 4.35784  Sterimol/B2: 4.84129  Sterimol/B3: 4.86931
  Sterimol/B4: 7.88069  Sterimol/L: 16.5454 
 
 Surface and Volume Properties
  Accessible surface: 642.423  Positive charged surface: 534.458  Negative charged surface: 107.965  Volume: 412.375
  Hydrophobic surface: 336.91  Hydrophilic surface: 305.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 4
  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: 0
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Parent related molecule:


MMs02507035
NCID-ZINC05847436