MMsINC Database Search


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MMsINC code: MMs00140040

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2c(n1CC=C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.376 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -5.03162	SlogP: 4.1815	Reactive groups: 0

Topological Properties
Globularity: 0.0409627	Sterimol/B1: 2.33509	Sterimol/B2: 2.44469	Sterimol/B3: 3.59243
Sterimol/B4: 9.27233	Sterimol/L: 15.7717

Surface and Volume Properties
Accessible surface: 578.689	Positive charged surface: 422.685	Negative charged surface: 156.004	Volume: 318.875
Hydrophobic surface: 496.386	Hydrophilic surface: 82.303

Pharmacophoric Properties
Hydrogen bond donors: 0	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.