MMsINC Database Search


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MMsINC code: MMs02719131

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1ccccc1C(=O)NC(C)(C)C

InChI:

InChI=1/C22H26N2O4/c1-22(2,3)24-21(26)16-8-6-7-9-17(16)23-20(25)13-11-15-10-12-18(27-4)19(14-15)28-5/h6-14H,1-5H3,(H,23,25)(H,24,26)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.063 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.08921	SlogP: 3.884	Reactive groups: 0

Topological Properties
Globularity: 0.0426525	Sterimol/B1: 2.5315	Sterimol/B2: 2.56276	Sterimol/B3: 4.82335
Sterimol/B4: 9.51285	Sterimol/L: 18.0063

Surface and Volume Properties
Accessible surface: 700.6	Positive charged surface: 474.639	Negative charged surface: 225.961	Volume: 382.375
Hydrophobic surface: 577.248	Hydrophilic surface: 123.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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.