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MMsINC code: MMs00804377

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

OC(=O)Cn1cc(c2c1cccc2)\C=C(/C#N)\c1cc(ccc1)C

InChI:

InChI=1/C20H16N2O2/c1-14-5-4-6-15(9-14)16(11-21)10-17-12-22(13-20(23)24)19-8-3-2-7-18(17)19/h2-10,12H,13H2,1H3,(H,23,24)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4565 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.67279	SlogP: 4.3649	Reactive groups: 0

Topological Properties
Globularity: 0.126459	Sterimol/B1: 2.46832	Sterimol/B2: 5.50244	Sterimol/B3: 5.51973
Sterimol/B4: 7.50209	Sterimol/L: 14.2798

Surface and Volume Properties
Accessible surface: 548.295	Positive charged surface: 304.419	Negative charged surface: 238.127	Volume: 311.25
Hydrophobic surface: 388.903	Hydrophilic surface: 159.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00804378
CHEMBRIDGE-ZINC04858432