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CHEMDIV-ZINC03646232

 MMsINC code: MMs00913494
Type: Neutral
Formula: C15H21N3O5
SMILES:   o1cccc1C(=O)NCC(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C15H21N3O5/c1-2-22-15(21)18-7-5-11(6-8-18)17-13(19)10-16-14(20)12-4-3-9-23-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,16,20)(H,17,19)

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Potential Energy
Epot(MMFF94)=15.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.349 g/mol  logS: -2.47814  SlogP: 0.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372769  Sterimol/B1: 2.1037  Sterimol/B2: 2.83008  Sterimol/B3: 4.27976
  Sterimol/B4: 6.83705  Sterimol/L: 20.5364 
 
 Surface and Volume Properties
  Accessible surface: 606.4  Positive charged surface: 418.937  Negative charged surface: 187.463  Volume: 301.875
  Hydrophobic surface: 444.16  Hydrophilic surface: 162.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.