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CHEMBLOCK-ZINC04123534

 MMsINC code: MMs00542687
Type: Tautomer
Formula: C19H20N2O2
SMILES:   Oc1cc(ccc1)C1C2C(N=C(C)C1C#N)=CC(CC2=O)(C)C
InChI:   InChI=1/C19H20N2O2/c1-11-14(10-20)17(12-5-4-6-13(22)7-12)18-15(21-11)8-19(2,3)9-16(18)23/h4-8,14,17-18,22H,9H2,1-3H3/t14-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=86.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.25101  SlogP: 3.58918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378475  Sterimol/B1: 2.64759  Sterimol/B2: 2.77358  Sterimol/B3: 6.1514
  Sterimol/B4: 8.83255  Sterimol/L: 11.0374 
 
 Surface and Volume Properties
  Accessible surface: 518.839  Positive charged surface: 309.41  Negative charged surface: 209.429  Volume: 303.375
  Hydrophobic surface: 328.324  Hydrophilic surface: 190.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00542685
CHEMBLOCK-ZINC04123534