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COMGENEX-ZINC06676173

 MMsINC code: MMs01178548
Type: Neutral
Formula: C18H24N3O3+
SMILES:   O(C(=O)c1ccccc1C(=O)N(Cc1[nH+]ccn1C)C(C)(C)C)C
InChI:   InChI=1/C18H23N3O3/c1-18(2,3)21(12-15-19-10-11-20(15)4)16(22)13-8-6-7-9-14(13)17(23)24-5/h6-11H,12H2,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=65.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -2.86194  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.455319  Sterimol/B1: 2.11073  Sterimol/B2: 3.09093  Sterimol/B3: 6.34496
  Sterimol/B4: 8.29879  Sterimol/L: 11.6857 
 
 Surface and Volume Properties
  Accessible surface: 560.848  Positive charged surface: 439.694  Negative charged surface: 121.155  Volume: 330.875
  Hydrophobic surface: 422.794  Hydrophilic surface: 138.054
 
 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


MMs01178549
COMGENEX-ZINC06676173