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MMsINC code: MMs02222306

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)c1c(ccc(OC)c1OC)-c1c(C)c(ncc1N)C(O)=O

InChI:

InChI=1/C22H22N2O5/c1-13-18(16(23)11-24-19(13)22(25)26)15-9-10-17(27-2)21(28-3)20(15)29-12-14-7-5-4-6-8-14/h4-11H,12,23H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.812 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.47583	SlogP: 4.20002	Reactive groups: 0

Topological Properties
Globularity: 0.237284	Sterimol/B1: 2.46821	Sterimol/B2: 3.7673	Sterimol/B3: 7.03486
Sterimol/B4: 8.7884	Sterimol/L: 15.0709

Surface and Volume Properties
Accessible surface: 636.303	Positive charged surface: 450.707	Negative charged surface: 185.321	Volume: 371.25
Hydrophobic surface: 471.127	Hydrophilic surface: 165.176

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02222307
NCID-ZINC01559583