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MMsINC code: MMs00804556

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)=124.654 kcal/mol

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

Topological Properties
Globularity: 0.0451742	Sterimol/B1: 2.54051	Sterimol/B2: 3.15576	Sterimol/B3: 3.5275
Sterimol/B4: 9.86241	Sterimol/L: 19.174

Surface and Volume Properties
Accessible surface: 700.988	Positive charged surface: 382.296	Negative charged surface: 318.692	Volume: 376.375
Hydrophobic surface: 502.201	Hydrophilic surface: 198.787

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

MMs00804557
CHEMBRIDGE-ZINC04859740