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ASINEX-ZINC03058808

MMsINC code: MMs00284681

Type: Ionized
Formula: C₂₀H₂₁N₂O₄-

SMILES:

O=C(NC(C(=O)NC(C(=O)[O-])C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-13(18(23)22-14(2)20(25)26)21-19(24)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,17H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.14 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.398 g/mol	logS: -4.31822	SlogP: 0.5778	Reactive groups: 0

Topological Properties
Globularity: 0.100715	Sterimol/B1: 2.09216	Sterimol/B2: 3.74738	Sterimol/B3: 3.84086
Sterimol/B4: 9.24463	Sterimol/L: 17.3808

Surface and Volume Properties
Accessible surface: 641.919	Positive charged surface: 351.391	Negative charged surface: 290.528	Volume: 345.125
Hydrophobic surface: 464.565	Hydrophilic surface: 177.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00284680
ASINEX-ZINC03058808