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MMsINC code: MMs01559746

Type: Tautomer
Formula: C₂₄H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)\C=C(\C(=O)c1ccccc1)/c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C24H18N2O3/c1-29-24(28)18-13-11-16(12-14-18)15-19(22(27)17-7-3-2-4-8-17)23-25-20-9-5-6-10-21(20)26-23/h2-15H,1H3,(H,25,26)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.36 kcal/mol

Physical Properties
Molecular Weight: 382.419 g/mol	logS: -6.37425	SlogP: 4.773	Reactive groups: 1

Topological Properties
Globularity: 0.100053	Sterimol/B1: 3.54498	Sterimol/B2: 4.04999	Sterimol/B3: 4.88341
Sterimol/B4: 8.14158	Sterimol/L: 17.9943

Surface and Volume Properties
Accessible surface: 658.836	Positive charged surface: 379.684	Negative charged surface: 279.152	Volume: 367.5
Hydrophobic surface: 559.654	Hydrophilic surface: 99.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01559745
ENAMINE-ZINC04865216