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MMsINC code: MMs03563618

Type: Neutral
Formula: C₂₆H₂₀N₂O₂

SMILES:

O(CC)C(=O)/C(=C/c1c2c(n(c1-c1ccccc1)-c1ccccc1)cccc2)/C#N

InChI:

InChI=1/C26H20N2O2/c1-2-30-26(29)20(18-27)17-23-22-15-9-10-16-24(22)28(21-13-7-4-8-14-21)25(23)19-11-5-3-6-12-19/h3-17H,2H2,1H3/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.163 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -7.38955	SlogP: 5.76758	Reactive groups: 0

Topological Properties
Globularity: 0.403226	Sterimol/B1: 2.21918	Sterimol/B2: 5.94356	Sterimol/B3: 6.36191
Sterimol/B4: 7.67834	Sterimol/L: 13.207

Surface and Volume Properties
Accessible surface: 641.669	Positive charged surface: 364.1	Negative charged surface: 274.977	Volume: 395.25
Hydrophobic surface: 517.432	Hydrophilic surface: 124.237

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.