MMsINC Database Search


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MMsINC code: MMs00227634

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

o1c2c(cc1C(=O)Nc1ccc(NC(=O)c3cccnc3)cc1OC)cccc2

InChI:

InChI=1/C22H17N3O4/c1-28-19-12-16(24-21(26)15-6-4-10-23-13-15)8-9-17(19)25-22(27)20-11-14-5-2-3-7-18(14)29-20/h2-13H,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.287 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -5.71535	SlogP: 4.341	Reactive groups: 0

Topological Properties
Globularity: 0.0118169	Sterimol/B1: 2.34777	Sterimol/B2: 2.80545	Sterimol/B3: 2.94016
Sterimol/B4: 8.19054	Sterimol/L: 22.1822

Surface and Volume Properties
Accessible surface: 662.374	Positive charged surface: 427.383	Negative charged surface: 229.718	Volume: 356.125
Hydrophobic surface: 555.462	Hydrophilic surface: 106.912

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.