MMsINC Database Search


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

MMsINC code: MMs01190767

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)N1CCn2c(ccc2)C1c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22FN3O/c1-24(2)19-11-7-16(8-12-19)21-20-4-3-13-25(20)14-15-26(21)22(27)17-5-9-18(23)10-6-17/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.229 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -3.8222	SlogP: 4.3005	Reactive groups: 0

Topological Properties
Globularity: 0.245262	Sterimol/B1: 2.97098	Sterimol/B2: 6.14197	Sterimol/B3: 6.30604
Sterimol/B4: 6.77362	Sterimol/L: 14.3485

Surface and Volume Properties
Accessible surface: 609.954	Positive charged surface: 388.735	Negative charged surface: 221.22	Volume: 353.875
Hydrophobic surface: 555.534	Hydrophilic surface: 54.42

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

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.