MMsINC Database Search


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

MMsINC code: MMs00854613

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1cc(ccc1)C1N(C(=O)c2[nH]nc(c12)C)c1ccc(cc1)C

InChI:

InChI=1/C19H16FN3O/c1-11-6-8-15(9-7-11)23-18(13-4-3-5-14(20)10-13)16-12(2)21-22-17(16)19(23)24/h3-10,18H,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0048 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -4.81043	SlogP: 4.01094	Reactive groups: 0

Topological Properties
Globularity: 0.129902	Sterimol/B1: 3.14412	Sterimol/B2: 5.22038	Sterimol/B3: 5.30362
Sterimol/B4: 5.73712	Sterimol/L: 14.6148

Surface and Volume Properties
Accessible surface: 540.728	Positive charged surface: 293.379	Negative charged surface: 247.349	Volume: 299.625
Hydrophobic surface: 438.569	Hydrophilic surface: 102.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.