MMsINC Database Search


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MMsINC code: MMs00579250

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

o1nc(C(=O)NCc2ccccc2)c(NC(=O)C)c1C(=O)c1ccccc1

InChI:

InChI=1/C20H17N3O4/c1-13(24)22-16-17(20(26)21-12-14-8-4-2-5-9-14)23-27-19(16)18(25)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,21,26)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.014 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -4.53336	SlogP: 3.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0383879	Sterimol/B1: 1.9953	Sterimol/B2: 3.37278	Sterimol/B3: 4.07769
Sterimol/B4: 10.5752	Sterimol/L: 18.1719

Surface and Volume Properties
Accessible surface: 630.251	Positive charged surface: 358.277	Negative charged surface: 271.974	Volume: 337.375
Hydrophobic surface: 494.795	Hydrophilic surface: 135.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.