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ASINEX-ZINC05001250

 MMsINC code: MMs00430381
Type: Neutral
Formula: C16H23N3O3
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CC(=O)NCCC)C(C)C
InChI:   InChI=1/C16H23N3O3/c1-5-7-17-15(20)10-19-12-6-8-18(4)13(12)9-14(19)16(21)22-11(2)3/h6,8-9,11H,5,7,10H2,1-4H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=32.4705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -1.76544  SlogP: 2.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933466  Sterimol/B1: 2.40797  Sterimol/B2: 2.69291  Sterimol/B3: 4.51407
  Sterimol/B4: 8.87541  Sterimol/L: 15.6986 
 
 Surface and Volume Properties
  Accessible surface: 582.857  Positive charged surface: 402.161  Negative charged surface: 180.696  Volume: 307.75
  Hydrophobic surface: 430.468  Hydrophilic surface: 152.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.