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PUBCHEM-ZINC05114749

 MMsINC code: MMs03202987
Type: Ionized
Formula: C16H29N4O4+
SMILES:   OCCN(CCO)c1cc([N+](=O)[O-])c(NCC[NH+](CC)CC)cc1
InChI:   InChI=1/C16H28N4O4/c1-3-18(4-2)8-7-17-15-6-5-14(13-16(15)20(23)24)19(9-11-21)10-12-22/h5-6,13,17,21-22H,3-4,7-12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=102.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.02182  SlogP: -0.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603587  Sterimol/B1: 2.6217  Sterimol/B2: 3.77034  Sterimol/B3: 5.30428
  Sterimol/B4: 6.63677  Sterimol/L: 16.3024 
 
 Surface and Volume Properties
  Accessible surface: 626.287  Positive charged surface: 438.423  Negative charged surface: 187.864  Volume: 341.25
  Hydrophobic surface: 411.289  Hydrophilic surface: 214.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03202986
PUBCHEM-ZINC05114749