MMsINC Database Search


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MMsINC code: MMs01831912

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C22H17N3O3/c1-14-11-17(24-21(26)16-6-4-10-23-13-16)8-9-18(14)25-22(27)20-12-15-5-2-3-7-19(15)28-20/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)=106.403 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.82544	SlogP: 4.64082	Reactive groups: 0

Topological Properties
Globularity: 0.00906398	Sterimol/B1: 2.12706	Sterimol/B2: 2.21888	Sterimol/B3: 3.37441
Sterimol/B4: 7.33735	Sterimol/L: 22.1052

Surface and Volume Properties
Accessible surface: 647.288	Positive charged surface: 389.816	Negative charged surface: 252.446	Volume: 350.625
Hydrophobic surface: 547.858	Hydrophilic surface: 99.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.