MMsINC Database Search


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MMsINC code: MMs00980644

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1N=C(CC1C(=O)N(C)c1ccccc1)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22N2O5/c1-22(14-8-6-5-7-9-14)20(23)18-12-15(21-27-18)13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11,18H,12H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.273 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.98968	SlogP: 2.8684	Reactive groups: 0

Topological Properties
Globularity: 0.0416336	Sterimol/B1: 2.17905	Sterimol/B2: 5.07564	Sterimol/B3: 5.39801
Sterimol/B4: 5.6924	Sterimol/L: 18.8426

Surface and Volume Properties
Accessible surface: 644.464	Positive charged surface: 469.017	Negative charged surface: 175.447	Volume: 353.375
Hydrophobic surface: 548.338	Hydrophilic surface: 96.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.