MMsINC Database Search


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MMsINC code: MMs00176952

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccccc1

InChI:

InChI=1/C22H20N2O3/c1-14(25)19-20(15-7-3-2-4-8-15)24(22(27)21(19)26)12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,19-20,23H,11-12H2,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.837 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.11967	SlogP: 3.16367	Reactive groups: 0

Topological Properties
Globularity: 0.160441	Sterimol/B1: 2.55061	Sterimol/B2: 3.78611	Sterimol/B3: 6.55708
Sterimol/B4: 7.32285	Sterimol/L: 15.4085

Surface and Volume Properties
Accessible surface: 612.893	Positive charged surface: 328.157	Negative charged surface: 279.354	Volume: 349
Hydrophobic surface: 462.861	Hydrophilic surface: 150.032

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00176953
ASINEX-ZINC00813558