MMsINC Database Search


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

MMsINC code: MMs01685700

Type: Neutral
Formula: C₂₀H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)COc1ccccc1C(=O)Nc1cc(ncc1)C

InChI:

InChI=1/C20H17FN2O2/c1-14-12-17(10-11-22-14)23-20(24)18-4-2-3-5-19(18)25-13-15-6-8-16(21)9-7-15/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2346 kcal/mol

Physical Properties
Molecular Weight: 336.366 g/mol	logS: -4.52338	SlogP: 4.62682	Reactive groups: 0

Topological Properties
Globularity: 0.0856055	Sterimol/B1: 2.50514	Sterimol/B2: 2.65841	Sterimol/B3: 4.94229
Sterimol/B4: 10.538	Sterimol/L: 14.1391

Surface and Volume Properties
Accessible surface: 603.336	Positive charged surface: 361.482	Negative charged surface: 241.854	Volume: 320.5
Hydrophobic surface: 556.893	Hydrophilic surface: 46.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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.