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ASINEX-ZINC00257734

 MMsINC code: MMs00101066
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)CC(=O)Nc1ccccc1
InChI:   InChI=1/C17H19N3O3/c21-16(18-14-5-2-1-3-6-14)13-19-8-10-20(11-9-19)17(22)15-7-4-12-23-15/h1-7,12H,8-11,13H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=115.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.21975  SlogP: 1.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483452  Sterimol/B1: 3.30195  Sterimol/B2: 3.38683  Sterimol/B3: 4.07847
  Sterimol/B4: 4.5327  Sterimol/L: 19.1072 
 
 Surface and Volume Properties
  Accessible surface: 571.743  Positive charged surface: 372.706  Negative charged surface: 199.037  Volume: 299.25
  Hydrophobic surface: 496.068  Hydrophilic surface: 75.675
 
 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


MMs00101067
ASINEX-ZINC00257734