MMsINC Database Search


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

MMsINC code: MMs00651037

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC)cc1OC

InChI:

InChI=1/C25H21FN2O3/c1-30-18-11-12-20(24(13-18)31-2)23-14-21(19-5-3-4-6-22(19)28-23)25(29)27-15-16-7-9-17(26)10-8-16/h3-14H,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.143 kcal/mol

Physical Properties
Molecular Weight: 416.452 g/mol	logS: -6.67837	SlogP: 5.2545	Reactive groups: 0

Topological Properties
Globularity: 0.0381489	Sterimol/B1: 2.41756	Sterimol/B2: 3.56632	Sterimol/B3: 3.81847
Sterimol/B4: 13.6314	Sterimol/L: 15.9342

Surface and Volume Properties
Accessible surface: 701.89	Positive charged surface: 432.329	Negative charged surface: 258.49	Volume: 393.625
Hydrophobic surface: 634.501	Hydrophilic surface: 67.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.