MMsINC Database Search


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MMsINC code: MMs01961973

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc(NC(=O)c2cc3c([nH]c(C)c3C)cc2)cc(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8636 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.21939	SlogP: 4.05424	Reactive groups: 0

Topological Properties
Globularity: 0.0182144	Sterimol/B1: 2.5722	Sterimol/B2: 3.05585	Sterimol/B3: 3.58566
Sterimol/B4: 6.7947	Sterimol/L: 18.5732

Surface and Volume Properties
Accessible surface: 593.574	Positive charged surface: 404.392	Negative charged surface: 183.881	Volume: 317.375
Hydrophobic surface: 506.786	Hydrophilic surface: 86.788

Pharmacophoric Properties
Hydrogen bond donors: 2	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.