MMsINC Database Search


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MMsINC code: MMs01759798

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

Oc1ccccc1-c1nc(Nc2cc(ccc2)C(OC)=O)c2c(n1)cccc2

InChI:

InChI=1/C22H17N3O3/c1-28-22(27)14-7-6-8-15(13-14)23-20-16-9-2-4-11-18(16)24-21(25-20)17-10-3-5-12-19(17)26/h2-13,26H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.143 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.77144	SlogP: 4.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0272785	Sterimol/B1: 2.56594	Sterimol/B2: 4.15961	Sterimol/B3: 6.91117
Sterimol/B4: 7.25085	Sterimol/L: 16.3739

Surface and Volume Properties
Accessible surface: 617.475	Positive charged surface: 375.782	Negative charged surface: 230.599	Volume: 350.875
Hydrophobic surface: 502.531	Hydrophilic surface: 114.944

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.