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ASINEX-ZINC03058810

MMsINC code: MMs00284683

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5723 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: 0.116413	Sterimol/B1: 2.15786	Sterimol/B2: 4.12245	Sterimol/B3: 5.88392
Sterimol/B4: 6.82486	Sterimol/L: 17.5456

Surface and Volume Properties
Accessible surface: 627.459	Positive charged surface: 344.937	Negative charged surface: 282.522	Volume: 345.625
Hydrophobic surface: 446.474	Hydrophilic surface: 180.985

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:

MMs00284682
ASINEX-ZINC03058810