MMsINC Database Search


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MMsINC code: MMs01765688

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2c(NC1=O)cccc2)C(C)C

InChI:

InChI=1/C22H24N2O4/c1-14(2)24(22(26)16-9-10-19(27-3)20(12-16)28-4)13-17-11-15-7-5-6-8-18(15)23-21(17)25/h5-12,14H,13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=280.058 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.81444	SlogP: 3.5901	Reactive groups: 0

Topological Properties
Globularity: 0.243339	Sterimol/B1: 2.1299	Sterimol/B2: 3.87222	Sterimol/B3: 5.53065
Sterimol/B4: 9.47639	Sterimol/L: 14.6153

Surface and Volume Properties
Accessible surface: 620.054	Positive charged surface: 433.47	Negative charged surface: 186.585	Volume: 363.625
Hydrophobic surface: 489.922	Hydrophilic surface: 130.132

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.