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MMsINC code: MMs00297945

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C20H20N2O3/c1-24-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)25-2)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,11H2,1-2H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5426 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.97852	SlogP: 3.04867	Reactive groups: 0

Topological Properties
Globularity: 0.327056	Sterimol/B1: 2.45094	Sterimol/B2: 5.73347	Sterimol/B3: 6.34665
Sterimol/B4: 7.31056	Sterimol/L: 13.1502

Surface and Volume Properties
Accessible surface: 579.618	Positive charged surface: 401.678	Negative charged surface: 172.829	Volume: 324.5
Hydrophobic surface: 528.648	Hydrophilic surface: 50.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00297946
ASINEX-ZINC04038871