MMsINC Database Search


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MMsINC code: MMs02477921

Type: Neutral
Formula: C₂₃H₁₈N₂O₃

SMILES:

O1C(Nc2c(cccc2)C1=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C23H18N2O3/c26-21(17-11-5-2-6-12-17)24-20(15-16-9-3-1-4-10-16)22-25-19-14-8-7-13-18(19)23(27)28-22/h1-15,22,25H,(H,24,26)/b20-15+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.145 kcal/mol

Physical Properties
Molecular Weight: 370.408 g/mol	logS: -5.87238	SlogP: 4.0661	Reactive groups: 0

Topological Properties
Globularity: 0.0968415	Sterimol/B1: 4.29317	Sterimol/B2: 4.37176	Sterimol/B3: 5.75882
Sterimol/B4: 5.77052	Sterimol/L: 16.0015

Surface and Volume Properties
Accessible surface: 588.948	Positive charged surface: 318.484	Negative charged surface: 270.464	Volume: 350.5
Hydrophobic surface: 489.816	Hydrophilic surface: 99.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.