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ENAMINE-ZINC05271255

 MMsINC code: MMs01606736
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)c1c(C(OCC)=O)c([nH]c1C)C
InChI:   InChI=1/C20H21N3O5/c1-5-27-20(26)18-13(4)21-12(3)17(18)15(24)10-28-19(25)14-9-23-7-6-11(2)8-16(23)22-14/h6-9,21H,5,10H2,1-4H3

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Potential Energy
Epot(MMFF94)=96.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.35896  SlogP: 2.93204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575407  Sterimol/B1: 2.48296  Sterimol/B2: 3.7654  Sterimol/B3: 4.40974
  Sterimol/B4: 10.4655  Sterimol/L: 19.5545 
 
 Surface and Volume Properties
  Accessible surface: 699.722  Positive charged surface: 409.092  Negative charged surface: 290.63  Volume: 361.25
  Hydrophobic surface: 500.475  Hydrophilic surface: 199.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.