MMsINC Database Search


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MMsINC code: MMs00937232

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1c(OC)cc(NC(=O)CN2C=Cc3c(cccc3)C2=O)cc1OC

InChI:

InChI=1/C20H20N2O5/c1-25-16-10-14(11-17(26-2)19(16)27-3)21-18(23)12-22-9-8-13-6-4-5-7-15(13)20(22)24/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.811 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -3.96756	SlogP: 2.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0491364	Sterimol/B1: 2.55112	Sterimol/B2: 3.31377	Sterimol/B3: 4.15539
Sterimol/B4: 7.84794	Sterimol/L: 17.6755

Surface and Volume Properties
Accessible surface: 641.307	Positive charged surface: 470.261	Negative charged surface: 171.046	Volume: 344.75
Hydrophobic surface: 551.269	Hydrophilic surface: 90.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.