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ASINEX-ZINC04217775

 MMsINC code: MMs00318721
Type: Neutral
Formula: C17H25N3O2
SMILES:   O1CCCC1CNC(=O)c1ccc(nc1)N1CC(CCC1)C
InChI:   InChI=1/C17H25N3O2/c1-13-4-2-8-20(12-13)16-7-6-14(10-18-16)17(21)19-11-15-5-3-9-22-15/h6-7,10,13,15H,2-5,8-9,11-12H2,1H3,(H,19,21)/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=88.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.16248  SlogP: 2.2267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236121  Sterimol/B1: 2.07693  Sterimol/B2: 2.80119  Sterimol/B3: 3.27415
  Sterimol/B4: 7.74646  Sterimol/L: 17.8981 
 
 Surface and Volume Properties
  Accessible surface: 586.456  Positive charged surface: 462.758  Negative charged surface: 123.697  Volume: 308.125
  Hydrophobic surface: 491.367  Hydrophilic surface: 95.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.