MMsINC Database Search


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MMsINC code: MMs01637898

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

o1c2c(nc1/C(=C/c1ccc(cc1)C(C)C)/C#N)cccc2

InChI:

InChI=1/C19H16N2O/c1-13(2)15-9-7-14(8-10-15)11-16(12-20)19-21-17-5-3-4-6-18(17)22-19/h3-11,13H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5381 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.98531	SlogP: 5.01538	Reactive groups: 0

Topological Properties
Globularity: 0.0249858	Sterimol/B1: 2.48815	Sterimol/B2: 3.30323	Sterimol/B3: 4.27715
Sterimol/B4: 5.62701	Sterimol/L: 18.1787

Surface and Volume Properties
Accessible surface: 560.093	Positive charged surface: 324.434	Negative charged surface: 235.658	Volume: 292.625
Hydrophobic surface: 422.043	Hydrophilic surface: 138.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.