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NCID-ZINC05217636

 MMsINC code: MMs02449961
Type: Ionized
Formula: C16H33N4O6+
SMILES:   O=C([O-])C(C[NH2+]CCCCC([NH3+])C(=O)[O-])C[NH2+]CCCCC([NH3+]
)C(=O)[O-]
InChI:   InChI=1/C16H32N4O6/c17-12(15(23)24)5-1-3-7-19-9-11(14(21)22)10-20-8-4-2-6-13(18)16(25)26/h11-13,19-20H,1-10,17-18H2,(H,21,22)(H,23,24)(H,25,26)/p+1/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=-41.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.462 g/mol  logS: -0.14555  SlogP: -8.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212581  Sterimol/B1: 2.93196  Sterimol/B2: 3.53055  Sterimol/B3: 4.07323
  Sterimol/B4: 5.18068  Sterimol/L: 24.2445 
 
 Surface and Volume Properties
  Accessible surface: 705.996  Positive charged surface: 525.501  Negative charged surface: 180.494  Volume: 363.5
  Hydrophobic surface: 322.147  Hydrophilic surface: 383.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 4
  Chiral centers: 2
 
 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:


MMs02449960
NCID-ZINC05217636