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ASINEX-ZINC00181272

MMsINC code: MMs00086266

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)=108.392 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: 0.00289576  Sterimol/B1: 2.37802  Sterimol/B2: 2.51334  Sterimol/B3: 4.16107
  Sterimol/B4: 4.92872  Sterimol/L: 19.7172 
 
 Surface and Volume Properties
  Accessible surface: 578.894  Positive charged surface: 361.147  Negative charged surface: 217.747  Volume: 301.375
  Hydrophobic surface: 491.327  Hydrophilic surface: 87.567
 
 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.