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MMsINC code: MMs02763828

Type: Neutral
Formula: C₂₀H₁₇N₃O₅

SMILES:

O=C\1N(c2ccc(cc2)C(O)=O)C(=O)NC(=O)/C/1=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H17N3O5/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-20(28)23(18(16)25)15-9-5-13(6-10-15)19(26)27/h3-11H,1-2H3,(H,26,27)(H,21,24,28)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.558 kcal/mol

Physical Properties
Molecular Weight: 379.372 g/mol	logS: -4.42578	SlogP: 2.1172	Reactive groups: 0

Topological Properties
Globularity: 0.0376294	Sterimol/B1: 2.18092	Sterimol/B2: 2.99163	Sterimol/B3: 3.97413
Sterimol/B4: 5.85283	Sterimol/L: 20.5468

Surface and Volume Properties
Accessible surface: 620.914	Positive charged surface: 397.852	Negative charged surface: 223.062	Volume: 339.25
Hydrophobic surface: 406.076	Hydrophilic surface: 214.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02763829
PUBCHEM-ZINC01069832