MMsINC Database Search


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

MMsINC code: MMs00978925

Type: Neutral
Formula: C₁₉H₁₉FN₂O

SMILES:

Fc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H19FN2O/c1-13-4-6-14(7-5-13)18-21-12-2-3-17(21)19(23)22(18)16-10-8-15(20)9-11-16/h4-11,17-18H,2-3,12H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4366 kcal/mol

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

Topological Properties
Globularity: 0.161738	Sterimol/B1: 3.27131	Sterimol/B2: 4.08839	Sterimol/B3: 4.8385
Sterimol/B4: 7.6947	Sterimol/L: 12.8445

Surface and Volume Properties
Accessible surface: 536.103	Positive charged surface: 318.58	Negative charged surface: 217.522	Volume: 300.25
Hydrophobic surface: 509.293	Hydrophilic surface: 26.81

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.