MMsINC Database Search


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MMsINC code: MMs01608885

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

o1nc(CC)c(C(OC(C(=O)c2c3c([nH]c2C)cccc3)C)=O)c1C

InChI:

InChI=1/C19H20N2O4/c1-5-14-17(11(3)25-21-14)19(23)24-12(4)18(22)16-10(2)20-15-9-7-6-8-13(15)16/h6-9,12,20H,5H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0959 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.27126	SlogP: 3.76331	Reactive groups: 0

Topological Properties
Globularity: 0.0431905	Sterimol/B1: 2.52831	Sterimol/B2: 3.05585	Sterimol/B3: 4.18496
Sterimol/B4: 7.99296	Sterimol/L: 16.19

Surface and Volume Properties
Accessible surface: 592.396	Positive charged surface: 317.541	Negative charged surface: 271.315	Volume: 326.875
Hydrophobic surface: 449.663	Hydrophilic surface: 142.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.