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SPECS-ZINC04419673

 MMsINC code: MMs03938608
Type: Ionized
Formula: C19H33N4O5+
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCC)=O)CCC[NH+](CCCC)CCCC
InChI:   InChI=1/C19H32N4O5/c1-4-7-10-22(11-8-5-2)12-9-13-23-14-15(16(24)20-18(23)26)17(25)21-19(27)28-6-3/h14H,4-13H2,1-3H3,(H,20,24,26)(H,21,25,27)/p+1

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Potential Energy
Epot(MMFF94)=-36.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -3.44423  SlogP: 0.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405593  Sterimol/B1: 2.51188  Sterimol/B2: 2.78952  Sterimol/B3: 4.37304
  Sterimol/B4: 10.0485  Sterimol/L: 22.4888 
 
 Surface and Volume Properties
  Accessible surface: 767.493  Positive charged surface: 558.556  Negative charged surface: 208.938  Volume: 396.375
  Hydrophobic surface: 485.24  Hydrophilic surface: 282.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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MMs03938607
SPECS-ZINC04419673