MMsINC Database Search


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MMsINC code: MMs01618570

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-27-19-9-10-20(28-2)18(16-19)8-11-21(25)23-12-14-24(15-13-23)22(26)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.744 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.01492	SlogP: 2.7016	Reactive groups: 0

Topological Properties
Globularity: 0.0209015	Sterimol/B1: 2.5698	Sterimol/B2: 3.15688	Sterimol/B3: 3.34475
Sterimol/B4: 9.34056	Sterimol/L: 19.1979

Surface and Volume Properties
Accessible surface: 679.003	Positive charged surface: 468.497	Negative charged surface: 210.506	Volume: 369.875
Hydrophobic surface: 597.153	Hydrophilic surface: 81.85

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.