MMsINC Database Search


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

MMsINC code: MMs01152397

Type: Neutral
Formula: C₂₂H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC1CC1)-c1cc(ccc1)C

InChI:

InChI=1/C22H21FN2O/c1-14-4-3-5-19(12-14)25-15(2)20(22(26)24-18-10-11-18)13-21(25)16-6-8-17(23)9-7-16/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.97 kcal/mol

Physical Properties
Molecular Weight: 348.421 g/mol	logS: -5.72195	SlogP: 4.79244	Reactive groups: 0

Topological Properties
Globularity: 0.0697055	Sterimol/B1: 2.14806	Sterimol/B2: 2.25154	Sterimol/B3: 5.45127
Sterimol/B4: 9.6989	Sterimol/L: 15.9922

Surface and Volume Properties
Accessible surface: 617.621	Positive charged surface: 354.318	Negative charged surface: 263.303	Volume: 346.75
Hydrophobic surface: 529.205	Hydrophilic surface: 88.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.