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MMsINC code: MMs00211758

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H17N3O4/c25-19(23-13-14-4-3-11-22-12-14)15-7-9-16(10-8-15)24-20(26)17-5-1-2-6-18(17)21(27)28/h1-12H,13H2,(H,23,25)(H,24,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6678 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -3.98016	SlogP: 3.2285	Reactive groups: 0

Topological Properties
Globularity: 0.0261936	Sterimol/B1: 2.93339	Sterimol/B2: 4.32575	Sterimol/B3: 4.56575
Sterimol/B4: 6.45527	Sterimol/L: 19.303

Surface and Volume Properties
Accessible surface: 646.61	Positive charged surface: 395.424	Negative charged surface: 251.186	Volume: 347.25
Hydrophobic surface: 470.329	Hydrophilic surface: 176.281

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00211759
ASINEX-ZINC00897918