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ENAMINE-ZINC06942931

 MMsINC code: MMs01715447
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H21N3O3/c1-14-9-11-17(12-10-14)22-19(25)13-27-21(26)20-15(2)23-24(16(20)3)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=111.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -5.01765  SlogP: 3.59306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806915  Sterimol/B1: 2.48995  Sterimol/B2: 3.1237  Sterimol/B3: 5.1072
  Sterimol/B4: 6.93033  Sterimol/L: 20.2928 
 
 Surface and Volume Properties
  Accessible surface: 671.345  Positive charged surface: 384.161  Negative charged surface: 287.184  Volume: 355.125
  Hydrophobic surface: 574.475  Hydrophilic surface: 96.87
 
 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.