MMsINC Database Search


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

MMsINC code: MMs01210215

Type: Neutral
Formula: C₂₂H₂₃FN₂O

SMILES:

Fc1cc(ccc1)Cn1c(C(=O)NC(C)c2ccccc2)c(cc1C)C

InChI:

InChI=1/C22H23FN2O/c1-15-12-16(2)25(14-18-8-7-11-20(23)13-18)21(15)22(26)24-17(3)19-9-5-4-6-10-19/h4-13,17H,14H2,1-3H3,(H,24,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.476 kcal/mol

Physical Properties
Molecular Weight: 350.437 g/mol	logS: -4.65301	SlogP: 5.14524	Reactive groups: 0

Topological Properties
Globularity: 0.141645	Sterimol/B1: 2.12834	Sterimol/B2: 2.50944	Sterimol/B3: 6.61708
Sterimol/B4: 7.95867	Sterimol/L: 16.625

Surface and Volume Properties
Accessible surface: 619.997	Positive charged surface: 339.037	Negative charged surface: 280.961	Volume: 355.75
Hydrophobic surface: 566.839	Hydrophilic surface: 53.158

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.