MMsINC Database Search


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MMsINC code: MMs02023401

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC)c1ccc(cc1OC)CNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O4/c1-3-26-17-9-8-13(10-18(17)25-2)11-22-20(24)19(23)15-12-21-16-7-5-4-6-14(15)16/h4-10,12,21H,3,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2866 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.34813	SlogP: 3.3407	Reactive groups: 0

Topological Properties
Globularity: 0.0689045	Sterimol/B1: 2.30381	Sterimol/B2: 4.06982	Sterimol/B3: 4.43233
Sterimol/B4: 6.79268	Sterimol/L: 20.1278

Surface and Volume Properties
Accessible surface: 646.098	Positive charged surface: 417.573	Negative charged surface: 223.008	Volume: 337
Hydrophobic surface: 483.14	Hydrophilic surface: 162.958

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.