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ENAMINE-ZINC05211130

 MMsINC code: MMs01597562
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1ccccc1C
InChI:   InChI=1/C21H21N3O3/c1-14-9-7-8-12-18(14)22-19(25)13-27-21(26)20-15(2)23-24(16(20)3)17-10-5-4-6-11-17/h4-12H,13H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=116.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.7042  SlogP: 3.59306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089186  Sterimol/B1: 2.65984  Sterimol/B2: 3.38143  Sterimol/B3: 5.93033
  Sterimol/B4: 7.10511  Sterimol/L: 19.4744 
 
 Surface and Volume Properties
  Accessible surface: 666.281  Positive charged surface: 374.412  Negative charged surface: 291.869  Volume: 353.25
  Hydrophobic surface: 580.837  Hydrophilic surface: 85.444
 
 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.