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ASINEX-ZINC04882211

 MMsINC code: MMs00393016
Type: Neutral
Formula: C14H19N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)CC(=O)NCC=C
InChI:   InChI=1/C14H19N3O3/c1-2-5-15-13(18)11-16-6-8-17(9-7-16)14(19)12-4-3-10-20-12/h2-4,10H,1,5-9,11H2,(H,15,18)

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Potential Energy
Epot(MMFF94)=86.9925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -1.89212  SlogP: 0.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316598  Sterimol/B1: 2.097  Sterimol/B2: 3.97272  Sterimol/B3: 4.18041
  Sterimol/B4: 4.22321  Sterimol/L: 18.6682 
 
 Surface and Volume Properties
  Accessible surface: 538.732  Positive charged surface: 366.163  Negative charged surface: 172.569  Volume: 268.625
  Hydrophobic surface: 398.591  Hydrophilic surface: 140.141
 
 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


MMs00393017
ASINEX-ZINC04882211