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MMsINC code: MMs00706732

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1)\C=C(/C(=O)Nc1ccccc1)\C#N

InChI:

InChI=1/C24H18N2O4/c25-15-20(23(27)26-21-4-2-1-3-5-21)14-17-8-12-22(13-9-17)30-16-18-6-10-19(11-7-18)24(28)29/h1-14H,16H2,(H,26,27)(H,28,29)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.925 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.03533	SlogP: 4.77588	Reactive groups: 0

Topological Properties
Globularity: 0.0191782	Sterimol/B1: 3.54632	Sterimol/B2: 3.70626	Sterimol/B3: 3.72533
Sterimol/B4: 5.06656	Sterimol/L: 24.4547

Surface and Volume Properties
Accessible surface: 708.355	Positive charged surface: 374.345	Negative charged surface: 334.009	Volume: 377.625
Hydrophobic surface: 509.954	Hydrophilic surface: 198.401

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00706733
CHEMBRIDGE-ZINC02305812