MMsINC Database Search


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MMsINC code: MMs01615430

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1OC)\C=C(/C#N)\c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H16N2O2/c1-23-19-10-7-14(12-20(19)24-2)11-16(13-21)18-9-8-15-5-3-4-6-17(15)22-18/h3-12H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.599 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.86134	SlogP: 4.31618	Reactive groups: 0

Topological Properties
Globularity: 0.0225802	Sterimol/B1: 2.46951	Sterimol/B2: 3.41075	Sterimol/B3: 3.73766
Sterimol/B4: 7.18446	Sterimol/L: 18.1179

Surface and Volume Properties
Accessible surface: 583.708	Positive charged surface: 368.404	Negative charged surface: 209.342	Volume: 311.75
Hydrophobic surface: 494.251	Hydrophilic surface: 89.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.