MMsINC Database Search


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MMsINC code: MMs01484257

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NC(=O)c1n(ccc1)C

InChI:

InChI=1/C22H18N2O5/c1-24-13-7-12-18(24)21(27)23-19(25)14-29-22(28)17-11-6-5-10-16(17)20(26)15-8-3-2-4-9-15/h2-13H,14H2,1H3,(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3941 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.65735	SlogP: 2.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0427223	Sterimol/B1: 3.73965	Sterimol/B2: 4.72355	Sterimol/B3: 4.78673
Sterimol/B4: 7.58014	Sterimol/L: 17.863

Surface and Volume Properties
Accessible surface: 669.839	Positive charged surface: 381.384	Negative charged surface: 288.455	Volume: 363.125
Hydrophobic surface: 521.456	Hydrophilic surface: 148.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.