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ASINEX-ZINC00759428

 MMsINC code: MMs00157591
Type: Neutral
Formula: C17H16N2O2
SMILES:   Oc1ccc(cc1)C1C2C(=NC(C)=C1C#N)CCCC2=O
InChI:   InChI=1/C17H16N2O2/c1-10-13(9-18)16(11-5-7-12(20)8-6-11)17-14(19-10)3-2-4-15(17)21/h5-8,16-17,20H,2-4H2,1H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=51.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -2.67545  SlogP: 3.09718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188027  Sterimol/B1: 1.969  Sterimol/B2: 3.81379  Sterimol/B3: 3.95427
  Sterimol/B4: 8.32817  Sterimol/L: 13.0912 
 
 Surface and Volume Properties
  Accessible surface: 500.624  Positive charged surface: 301.326  Negative charged surface: 199.298  Volume: 270.625
  Hydrophobic surface: 350.401  Hydrophilic surface: 150.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00157592
ASINEX-ZINC00759428


MMs00157593
ASINEX-ZINC00759428


MMs00157595
ASINEX-ZINC00759428


MMs00157594
ASINEX-ZINC00759428