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COMGENEX-ZINC04379006

 MMsINC code: MMs01134740
Type: Ionized
Formula: C18H32N3O3+
SMILES:   o1cc(cc1)C(=O)N(CCCCCC)CCC(=O)NCC[NH+](C)C
InChI:   InChI=1/C18H31N3O3/c1-4-5-6-7-11-21(18(23)16-9-14-24-15-16)12-8-17(22)19-10-13-20(2)3/h9,14-15H,4-8,10-13H2,1-3H3,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=20.5444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.472 g/mol  logS: -3.0263  SlogP: 0.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500366  Sterimol/B1: 2.61331  Sterimol/B2: 2.92958  Sterimol/B3: 4.70185
  Sterimol/B4: 8.11733  Sterimol/L: 20.1586 
 
 Surface and Volume Properties
  Accessible surface: 677.582  Positive charged surface: 514.204  Negative charged surface: 163.378  Volume: 364.625
  Hydrophobic surface: 508.164  Hydrophilic surface: 169.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01134739
COMGENEX-ZINC04379006