MMsINC Database Search


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

MMsINC code: MMs00521803

Type: Neutral
Formula: C₂₀H₁₇FN₂O

SMILES:

Fc1ccc(cc1)\C=C\C(=O)NCc1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H17FN2O/c1-14-12-16(18-4-2-3-5-19(18)23-14)13-22-20(24)11-8-15-6-9-17(21)10-7-15/h2-12H,13H2,1H3,(H,22,24)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8376 kcal/mol

Physical Properties
Molecular Weight: 320.367 g/mol	logS: -5.00164	SlogP: 4.27832	Reactive groups: 0

Topological Properties
Globularity: 0.0880038	Sterimol/B1: 2.30891	Sterimol/B2: 3.32531	Sterimol/B3: 5.34047
Sterimol/B4: 8.37141	Sterimol/L: 17.1511

Surface and Volume Properties
Accessible surface: 597.244	Positive charged surface: 317.189	Negative charged surface: 275.87	Volume: 315.125
Hydrophobic surface: 528.933	Hydrophilic surface: 68.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.