MMsINC Database Search


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

MMsINC code: MMs03839018

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N\N=C(/C)\c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C19H18FN3O2/c1-12(22-23-19(25)15-4-8-16(20)9-5-15)13-6-10-17(11-7-13)21-18(24)14-2-3-14/h4-11,14H,2-3H2,1H3,(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)=125.971 kcal/mol

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

Topological Properties
Globularity: 0.0281594	Sterimol/B1: 2.03304	Sterimol/B2: 3.06411	Sterimol/B3: 3.22615
Sterimol/B4: 10.4593	Sterimol/L: 17.5052

Surface and Volume Properties
Accessible surface: 606.199	Positive charged surface: 331.828	Negative charged surface: 274.371	Volume: 322.125
Hydrophobic surface: 459.609	Hydrophilic surface: 146.59

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.