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ASINEX-ZINC00181273

 MMsINC code: MMs00086267
Type: Neutral
Formula: C18H17N3O2
SMILES:   O1C(=N\C(=C/Nc2ccc(N(C)C)cc2)\C1=O)c1ccccc1
InChI:   InChI=1/C18H17N3O2/c1-21(2)15-10-8-14(9-11-15)19-12-16-18(22)23-17(20-16)13-6-4-3-5-7-13/h3-12,19H,1-2H3/b16-12-

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Potential Energy
Epot(MMFF94)=107.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.57407  SlogP: 3.0095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311586  Sterimol/B1: 2.37818  Sterimol/B2: 2.51331  Sterimol/B3: 2.97789
  Sterimol/B4: 7.14576  Sterimol/L: 19.0756 
 
 Surface and Volume Properties
  Accessible surface: 577.649  Positive charged surface: 361.293  Negative charged surface: 216.356  Volume: 302.5
  Hydrophobic surface: 481.743  Hydrophilic surface: 95.906
 
 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.