MMsINC Database Search


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

MMsINC code: MMs00978950

Type: Neutral
Formula: C₁₉H₁₉FN₂O

SMILES:

Fc1ccc(N2C(N3C(CCC3)C2=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C19H19FN2O/c1-13-4-2-5-14(12-13)18-21-11-3-6-17(21)19(23)22(18)16-9-7-15(20)8-10-16/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.418 kcal/mol

Physical Properties
Molecular Weight: 310.372 g/mol	logS: -4.49762	SlogP: 3.73942	Reactive groups: 0

Topological Properties
Globularity: 0.187842	Sterimol/B1: 3.03139	Sterimol/B2: 3.43235	Sterimol/B3: 4.93299
Sterimol/B4: 8.99577	Sterimol/L: 12.255

Surface and Volume Properties
Accessible surface: 518.59	Positive charged surface: 323.163	Negative charged surface: 195.427	Volume: 296.375
Hydrophobic surface: 482.275	Hydrophilic surface: 36.315

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

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.