MMsINC Database Search


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

MMsINC code: MMs03670801

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccccc1C(=O)N\N=C(/C)\c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C19H18FN3O2/c1-12(22-23-19(25)16-4-2-3-5-17(16)20)13-8-10-15(11-9-13)21-18(24)14-6-7-14/h2-5,8-11,14H,6-7H2,1H3,(H,21,24)(H,23,25)/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.904 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -4.65024	SlogP: 3.3282	Reactive groups: 0

Topological Properties
Globularity: 0.0281449	Sterimol/B1: 2.02884	Sterimol/B2: 3.06411	Sterimol/B3: 3.22875
Sterimol/B4: 10.2131	Sterimol/L: 17.4983

Surface and Volume Properties
Accessible surface: 603.098	Positive charged surface: 338.045	Negative charged surface: 265.053	Volume: 323.75
Hydrophobic surface: 459.457	Hydrophilic surface: 143.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.