MMsINC Database Search


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MMsINC code: MMs01793408

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCCc1c2c([nH]c1)cc(OC)cc2

InChI:

InChI=1/C22H24N2O4/c1-26-17-6-7-18-16(14-24-19(18)13-17)10-11-23-22(25)9-5-15-4-8-20(27-2)21(12-15)28-3/h4-9,12-14,24H,10-11H2,1-3H3,(H,23,25)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7196 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.30724	SlogP: 3.56577	Reactive groups: 0

Topological Properties
Globularity: 0.0577147	Sterimol/B1: 2.22294	Sterimol/B2: 2.82609	Sterimol/B3: 5.79251
Sterimol/B4: 7.22293	Sterimol/L: 21.7241

Surface and Volume Properties
Accessible surface: 709.913	Positive charged surface: 507.577	Negative charged surface: 196.92	Volume: 374.75
Hydrophobic surface: 583.048	Hydrophilic surface: 126.865

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.