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ENAMINE-ZINC05270772

 MMsINC code: MMs01606626
Type: Neutral
Formula: C18H18N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)NCc1ccccc1
InChI:   InChI=1/C18H17N3O3/c1-13-7-8-21-11-15(20-16(21)9-13)18(23)24-12-17(22)19-10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=46.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -3.39685  SlogP: 1.9294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238325  Sterimol/B1: 2.45684  Sterimol/B2: 3.64831  Sterimol/B3: 3.65178
  Sterimol/B4: 7.06086  Sterimol/L: 20.0872 
 
 Surface and Volume Properties
  Accessible surface: 624.068  Positive charged surface: 417.345  Negative charged surface: 206.723  Volume: 313.625
  Hydrophobic surface: 445.857  Hydrophilic surface: 178.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01606627
ENAMINE-ZINC05270772