MMsINC Database Search


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

MMsINC code: MMs00778875

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃

SMILES:

Fc1ccccc1CNc1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C18H19FN2O3/c19-16-4-2-1-3-13(16)12-20-14-5-6-17(15(11-14)18(22)23)21-7-9-24-10-8-21/h1-6,11,20H,7-10,12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.459 kcal/mol

Physical Properties
Molecular Weight: 330.359 g/mol	logS: -3.43251	SlogP: 3.239	Reactive groups: 0

Topological Properties
Globularity: 0.06802	Sterimol/B1: 2.41798	Sterimol/B2: 3.05941	Sterimol/B3: 4.95598
Sterimol/B4: 6.2711	Sterimol/L: 17.3065

Surface and Volume Properties
Accessible surface: 567.174	Positive charged surface: 381.189	Negative charged surface: 185.985	Volume: 306.875
Hydrophobic surface: 448.175	Hydrophilic surface: 118.999

Pharmacophoric Properties
Hydrogen bond donors: 3	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.