MMsINC Database Search


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MMsINC code: MMs00172037

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1CCOc2c1cc(NC(=O)c1cc(NC(=O)C(C)C)ccc1)cc2

InChI:

InChI=1/C19H20N2O4/c1-12(2)18(22)20-14-5-3-4-13(10-14)19(23)21-15-6-7-16-17(11-15)25-9-8-24-16/h3-7,10-12H,8-9H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.34 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.21746	SlogP: 3.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0325123	Sterimol/B1: 2.32172	Sterimol/B2: 2.52146	Sterimol/B3: 4.42901
Sterimol/B4: 8.80448	Sterimol/L: 17.4648

Surface and Volume Properties
Accessible surface: 606.438	Positive charged surface: 404.461	Negative charged surface: 201.976	Volume: 322.625
Hydrophobic surface: 477.799	Hydrophilic surface: 128.639

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.