MMsINC Database Search


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MMsINC code: MMs02702302

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

o1nc(N)c(c1-c1cc(CC)c(OC)cc1O)-c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O4/c1-4-11-9-14(15(22)10-16(11)24-3)18-17(19(20)21-25-18)12-5-7-13(23-2)8-6-12/h5-10,22H,4H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7559 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -5.29943	SlogP: 3.87597	Reactive groups: 0

Topological Properties
Globularity: 0.2211	Sterimol/B1: 2.10432	Sterimol/B2: 4.64055	Sterimol/B3: 6.58547
Sterimol/B4: 7.71325	Sterimol/L: 13.1903

Surface and Volume Properties
Accessible surface: 594.73	Positive charged surface: 431.536	Negative charged surface: 163.194	Volume: 326.125
Hydrophobic surface: 419.452	Hydrophilic surface: 175.278

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.