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ASINEX-ZINC00759428

 MMsINC code: MMs00157594
Type: Tautomer
Formula: C17H16N2O2
SMILES:   Oc1ccc(cc1)C1C2C(N=C(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/h3,5-8,13,16-17,20H,2,4H2,1H3/t13-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -2.22057  SlogP: 2.95308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153877  Sterimol/B1: 2.05803  Sterimol/B2: 3.4175  Sterimol/B3: 4.14899
  Sterimol/B4: 8.68283  Sterimol/L: 12.9258 
 
 Surface and Volume Properties
  Accessible surface: 485.306  Positive charged surface: 299.552  Negative charged surface: 185.754  Volume: 268.25
  Hydrophobic surface: 334.331  Hydrophilic surface: 150.975
 
 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:


MMs00157591
ASINEX-ZINC00759428