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ENAMINE-ZINC05270755

 MMsINC code: MMs01606620
Type: Neutral
Formula: C18H18N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)CC(=O)Nc1ccccc1C
InChI:   InChI=1/C18H17N3O3/c1-12-7-8-21-10-15(19-16(21)9-12)18(23)24-11-17(22)20-14-6-4-3-5-13(14)2/h3-10H,11H2,1-2H3,(H,20,22)/p+1

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Potential Energy
Epot(MMFF94)=57.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -3.61328  SlogP: 2.29372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00449233  Sterimol/B1: 2.38641  Sterimol/B2: 2.38744  Sterimol/B3: 2.86879
  Sterimol/B4: 7.51069  Sterimol/L: 18.5691 
 
 Surface and Volume Properties
  Accessible surface: 607.337  Positive charged surface: 402.657  Negative charged surface: 204.68  Volume: 316.375
  Hydrophobic surface: 451.574  Hydrophilic surface: 155.763
 
 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


MMs01606621
ENAMINE-ZINC05270755