MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00978127

Type: Neutral
Formula: C₁₉H₁₉FN₂O₃

SMILES:

Fc1cc(NC(=O)c2c3c(CN(CCOC)C3=O)ccc2)ccc1C

InChI:

InChI=1/C19H19FN2O3/c1-12-6-7-14(10-16(12)20)21-18(23)15-5-3-4-13-11-22(8-9-25-2)19(24)17(13)15/h3-7,10H,8-9,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5158 kcal/mol

Physical Properties
Molecular Weight: 342.37 g/mol	logS: -4.1155	SlogP: 3.25502	Reactive groups: 0

Topological Properties
Globularity: 0.0458626	Sterimol/B1: 2.58973	Sterimol/B2: 3.53454	Sterimol/B3: 3.80785
Sterimol/B4: 8.24502	Sterimol/L: 17.1748

Surface and Volume Properties
Accessible surface: 604.161	Positive charged surface: 415.089	Negative charged surface: 189.073	Volume: 319.125
Hydrophobic surface: 542.364	Hydrophilic surface: 61.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.