MMsINC Database Search


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

MMsINC code: MMs00334435

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OC)CNCc1ncccc1

InChI:

InChI=1/C21H21FN2O2/c1-25-21-12-17(13-23-14-19-4-2-3-11-24-19)7-10-20(21)26-15-16-5-8-18(22)9-6-16/h2-12,23H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8677 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -3.9517	SlogP: 4.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0831852	Sterimol/B1: 2.10058	Sterimol/B2: 2.87789	Sterimol/B3: 5.55244
Sterimol/B4: 8.20255	Sterimol/L: 19.6562

Surface and Volume Properties
Accessible surface: 669.748	Positive charged surface: 443.153	Negative charged surface: 226.595	Volume: 345
Hydrophobic surface: 616.637	Hydrophilic surface: 53.111

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00334436
ASINEX-ZINC04413648