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COMGENEX-ZINC06676270

 MMsINC code: MMs01178647
Type: Neutral
Formula: C17H22N3O3+
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1[nH+]ccn1C)C(C)C)C
InChI:   InChI=1/C17H21N3O3/c1-12(2)20(11-15-18-9-10-19(15)3)16(21)13-7-5-6-8-14(13)17(22)23-4/h5-10,12H,11H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=46.9817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -2.53473  SlogP: 2.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155414  Sterimol/B1: 1.969  Sterimol/B2: 3.67205  Sterimol/B3: 4.94793
  Sterimol/B4: 9.63324  Sterimol/L: 14.4862 
 
 Surface and Volume Properties
  Accessible surface: 550.095  Positive charged surface: 425.303  Negative charged surface: 124.792  Volume: 313.75
  Hydrophobic surface: 402.098  Hydrophilic surface: 147.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01178648
COMGENEX-ZINC06676270