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COMGENEX-ZINC06832896

 MMsINC code: MMs01212191
Type: Neutral
Formula: C17H32N3O3+
SMILES:   O1CC(N(C(=O)CC)C12CC(CCC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C17H31N3O3/c1-5-15(21)20-14(16(22)18-9-10-19(3)4)12-23-17(20)8-6-7-13(2)11-17/h13-14H,5-12H2,1-4H3,(H,18,22)/p+1/t13-,14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=53.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -2.24612  SlogP: -0.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1705  Sterimol/B1: 2.41704  Sterimol/B2: 2.41903  Sterimol/B3: 6.56337
  Sterimol/B4: 9.13208  Sterimol/L: 15.4135 
 
 Surface and Volume Properties
  Accessible surface: 608.341  Positive charged surface: 518.666  Negative charged surface: 89.6752  Volume: 341.375
  Hydrophobic surface: 464.952  Hydrophilic surface: 143.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs01212192
COMGENEX-ZINC06832896