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MMsINC code: MMs03413733

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC(CC)(C(O)=O)C=1C=CN(CC=1C)Cc1cc2c(nc1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-3-20(25,19(23)24)17-8-9-22(12-14(17)2)13-15-10-16-6-4-5-7-18(16)21-11-15/h4-11,25H,3,12-13H2,1-2H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.356 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.12092	SlogP: 3.3727	Reactive groups: 0

Topological Properties
Globularity: 0.211912	Sterimol/B1: 2.38121	Sterimol/B2: 4.15205	Sterimol/B3: 4.4487
Sterimol/B4: 8.32955	Sterimol/L: 14.1734

Surface and Volume Properties
Accessible surface: 576.43	Positive charged surface: 371.663	Negative charged surface: 201.157	Volume: 332.5
Hydrophobic surface: 424.892	Hydrophilic surface: 151.538

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03413734
PUBCHEM-ZINC05846237