MMsINC Database Search


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

MMsINC code: MMs00843499

Type: Neutral
Formula: C₁₇H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCC1OCCC1

InChI:

InChI=1/C17H21FN2O3/c18-13-5-3-12(4-6-13)11-20-15(7-8-16(20)21)17(22)19-10-14-2-1-9-23-14/h3-6,14-15H,1-2,7-11H2,(H,19,22)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9095 kcal/mol

Physical Properties
Molecular Weight: 320.364 g/mol	logS: -2.82012	SlogP: 1.8783	Reactive groups: 0

Topological Properties
Globularity: 0.0798277	Sterimol/B1: 3.27182	Sterimol/B2: 3.32911	Sterimol/B3: 3.82913
Sterimol/B4: 7.62512	Sterimol/L: 16.1896

Surface and Volume Properties
Accessible surface: 574.938	Positive charged surface: 385.632	Negative charged surface: 189.305	Volume: 300.75
Hydrophobic surface: 493.587	Hydrophilic surface: 81.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.