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ENAMINE-ZINC03339989

 MMsINC code: MMs01382545
Type: Neutral
Formula: C16H18N3O3+
SMILES:   OC1CC2N(C1)c1[nH+]c3c(cc(cc3)C)cc1C(O)NC2=O
InChI:   InChI=1/C16H17N3O3/c1-8-2-3-12-9(4-8)5-11-14(17-12)19-7-10(20)6-13(19)16(22)18-15(11)21/h2-5,10,13,15,20-21H,6-7H2,1H3,(H,18,22)/p+1/t10-,13+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=57.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -2.78285  SlogP: 0.11812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053282  Sterimol/B1: 3.33289  Sterimol/B2: 3.62936  Sterimol/B3: 4.29302
  Sterimol/B4: 4.9108  Sterimol/L: 14.6501 
 
 Surface and Volume Properties
  Accessible surface: 511.86  Positive charged surface: 341.176  Negative charged surface: 165.575  Volume: 277.125
  Hydrophobic surface: 330.183  Hydrophilic surface: 181.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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


MMs01382546
ENAMINE-ZINC03339989