MMsINC Database Search


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MMsINC code: MMs00717959

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1)CC=C

InChI:

InChI=1/C22H22N2O4/c1-4-14-28-22(27)17-10-12-18(13-11-17)23-21(26)19(15(2)3)24-20(25)16-8-6-5-7-9-16/h4-13H,1,14H2,2-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.799 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.00108	SlogP: 3.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0313137	Sterimol/B1: 3.06064	Sterimol/B2: 3.46743	Sterimol/B3: 3.72482
Sterimol/B4: 8.88529	Sterimol/L: 20.2534

Surface and Volume Properties
Accessible surface: 692.87	Positive charged surface: 396.827	Negative charged surface: 296.044	Volume: 372.125
Hydrophobic surface: 539.315	Hydrophilic surface: 153.555

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