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COMGENEX-ZINC04802373

 MMsINC code: MMs01162971
Type: Ionized
Formula: C19H32N3O3+
SMILES:   o1cc(cc1)C(=O)N(CC(C)C)CCC(=O)NCC[NH+]1CCCCC1
InChI:   InChI=1/C19H31N3O3/c1-16(2)14-22(19(24)17-7-13-25-15-17)11-6-18(23)20-8-12-21-9-4-3-5-10-21/h7,13,15-16H,3-6,8-12,14H2,1-2H3,(H,20,23)/p+1

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Potential Energy
Epot(MMFF94)=23.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -2.43656  SlogP: 0.9529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544987  Sterimol/B1: 2.49963  Sterimol/B2: 4.67489  Sterimol/B3: 4.68597
  Sterimol/B4: 7.07777  Sterimol/L: 18.1833 
 
 Surface and Volume Properties
  Accessible surface: 660.461  Positive charged surface: 476.787  Negative charged surface: 183.674  Volume: 367.625
  Hydrophobic surface: 517.422  Hydrophilic surface: 143.039
 
 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:


MMs01162970
COMGENEX-ZINC04802373