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MMsINC code: MMs01565593

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C22H20N2O4/c1-14(28-22(27)17-9-5-10-18(13-17)23-15(2)25)21(26)24-20-12-6-8-16-7-3-4-11-19(16)20/h3-14H,1-2H3,(H,23,25)(H,24,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.587 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.17758	SlogP: 3.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0432482	Sterimol/B1: 1.969	Sterimol/B2: 4.87006	Sterimol/B3: 5.40817
Sterimol/B4: 5.85877	Sterimol/L: 20.1162

Surface and Volume Properties
Accessible surface: 666.69	Positive charged surface: 369.514	Negative charged surface: 287.957	Volume: 358.625
Hydrophobic surface: 537.205	Hydrophilic surface: 129.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.