MMsINC Database Search


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MMsINC code: MMs01978764

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1c2c(-c3nc(NC(=O)CC(C)(C)C)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C19H20N2O3/c1-11-9-14(20-15(22)10-19(2,3)4)21-17-12-7-5-6-8-13(12)24-18(23)16(11)17/h5-9H,10H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.504 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -6.14428	SlogP: 3.96432	Reactive groups: 0

Topological Properties
Globularity: 0.042121	Sterimol/B1: 2.33377	Sterimol/B2: 3.55123	Sterimol/B3: 3.69257
Sterimol/B4: 9.94084	Sterimol/L: 14.6891

Surface and Volume Properties
Accessible surface: 558.876	Positive charged surface: 346.065	Negative charged surface: 208.141	Volume: 314.25
Hydrophobic surface: 409.617	Hydrophilic surface: 149.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.