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ENAMINE-ZINC03499771

 MMsINC code: MMs01476162
Type: Neutral
Formula: C18H23N3O3
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)NCCC
InChI:   InChI=1/C18H23N3O3/c1-4-10-19-16(22)12-24-18(23)17-13(2)20-21(14(17)3)11-15-8-6-5-7-9-15/h5-9H,4,10-12H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=70.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.4 g/mol  logS: -3.19289  SlogP: 2.49764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871749  Sterimol/B1: 3.71878  Sterimol/B2: 3.99882  Sterimol/B3: 5.10476
  Sterimol/B4: 7.10637  Sterimol/L: 17.9031 
 
 Surface and Volume Properties
  Accessible surface: 641.698  Positive charged surface: 413.341  Negative charged surface: 228.357  Volume: 330.875
  Hydrophobic surface: 506.582  Hydrophilic surface: 135.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.