MMsINC Database Search


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

MMsINC code: MMs00141118

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)COC(=O)C1=CN(c2nc(ccc2C1=O)C)CC

InChI:

InChI=1/C19H17FN2O3/c1-3-22-10-16(17(23)15-9-4-12(2)21-18(15)22)19(24)25-11-13-5-7-14(20)8-6-13/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4779 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.21297	SlogP: 3.44542	Reactive groups: 1

Topological Properties
Globularity: 0.0467115	Sterimol/B1: 2.15419	Sterimol/B2: 2.93979	Sterimol/B3: 4.51723
Sterimol/B4: 7.94579	Sterimol/L: 16.961

Surface and Volume Properties
Accessible surface: 602.718	Positive charged surface: 363.331	Negative charged surface: 239.387	Volume: 316.5
Hydrophobic surface: 489.3	Hydrophilic surface: 113.418

Pharmacophoric Properties
Hydrogen bond donors: 0	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.