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ENAMINE-ZINC06586399

 MMsINC code: MMs01678460
Type: Neutral
Formula: C22H27N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC1CCCC(C)C1C)=O)CCC2
InChI:   InChI=1/C22H27N3O4/c1-13-5-3-6-17(14(13)2)24-20(26)12-29-22(28)15-8-9-16-18(11-15)23-19-7-4-10-25(19)21(16)27/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H,24,26)/t13-,14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=73.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -5.06042  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290482  Sterimol/B1: 2.40995  Sterimol/B2: 3.42315  Sterimol/B3: 5.17689
  Sterimol/B4: 5.29904  Sterimol/L: 21.8315 
 
 Surface and Volume Properties
  Accessible surface: 683.408  Positive charged surface: 469.27  Negative charged surface: 214.138  Volume: 380.625
  Hydrophobic surface: 508.689  Hydrophilic surface: 174.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.