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MMsINC code: MMs00995114

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C(C)C

InChI:

InChI=1/C20H22N2O4/c1-12(2)17(20(25)26)22-19(24)15-6-4-5-7-16(15)21-18(23)14-10-8-13(3)9-11-14/h4-12,17H,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.467 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.70151	SlogP: 3.08632	Reactive groups: 0

Topological Properties
Globularity: 0.0542606	Sterimol/B1: 2.55632	Sterimol/B2: 2.69123	Sterimol/B3: 4.30666
Sterimol/B4: 9.68903	Sterimol/L: 16.1935

Surface and Volume Properties
Accessible surface: 617.645	Positive charged surface: 364.167	Negative charged surface: 253.479	Volume: 339.5
Hydrophobic surface: 458.829	Hydrophilic surface: 158.816

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00995115
CHEMDIV-ZINC05199792