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COMGENEX-ZINC06688851

 MMsINC code: MMs01183885
Type: Neutral
Formula: C19H32N3O3+
SMILES:   O1C(OCC1CN(C(=O)C1CCCCCC1)Cc1[nH+]ccn1C)(C)C
InChI:   InChI=1/C19H31N3O3/c1-19(2)24-14-16(25-19)12-22(13-17-20-10-11-21(17)3)18(23)15-8-6-4-5-7-9-15/h10-11,15-16H,4-9,12-14H2,1-3H3/p+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -3.24492  SlogP: 2.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180473  Sterimol/B1: 3.95987  Sterimol/B2: 4.77461  Sterimol/B3: 5.30342
  Sterimol/B4: 5.40747  Sterimol/L: 15.2317 
 
 Surface and Volume Properties
  Accessible surface: 586.759  Positive charged surface: 486.202  Negative charged surface: 100.558  Volume: 362.625
  Hydrophobic surface: 451.91  Hydrophilic surface: 134.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01183886
COMGENEX-ZINC06688851