MMsINC Database Search


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

MMsINC code: MMs00967847

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)N(CC)c1ccc(cc1)CC

InChI:

InChI=1/C21H22FN3O2/c1-3-15-9-11-16(12-10-15)25(4-2)20(26)14-13-19-23-21(24-27-19)17-7-5-6-8-18(17)22/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.404 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -6.60245	SlogP: 4.42374	Reactive groups: 0

Topological Properties
Globularity: 0.0575655	Sterimol/B1: 2.13793	Sterimol/B2: 4.10253	Sterimol/B3: 4.26191
Sterimol/B4: 6.93644	Sterimol/L: 21.1982

Surface and Volume Properties
Accessible surface: 670.58	Positive charged surface: 403.445	Negative charged surface: 267.136	Volume: 359.25
Hydrophobic surface: 553.171	Hydrophilic surface: 117.409

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.