MMsINC Database Search


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MMsINC code: MMs00858464

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(OCC(C)C)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.804 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.14721	SlogP: 4.3693	Reactive groups: 0

Topological Properties
Globularity: 0.0551787	Sterimol/B1: 2.12799	Sterimol/B2: 2.89135	Sterimol/B3: 4.32937
Sterimol/B4: 13.1374	Sterimol/L: 15.653

Surface and Volume Properties
Accessible surface: 695.454	Positive charged surface: 475.181	Negative charged surface: 220.274	Volume: 376.375
Hydrophobic surface: 586.37	Hydrophilic surface: 109.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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.