MMsINC Database Search


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

MMsINC code: MMs01926409

Type: Neutral
Formula: C₁₆H₁₉FN₂O

SMILES:

Fc1cc2c([nH]cc2C(=O)CN2CC(CCC2)C)cc1

InChI:

InChI=1/C16H19FN2O/c1-11-3-2-6-19(9-11)10-16(20)14-8-18-15-5-4-12(17)7-13(14)15/h4-5,7-8,11,18H,2-3,6,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5379 kcal/mol

Physical Properties
Molecular Weight: 274.339 g/mol	logS: -3.12848	SlogP: 3.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0361901	Sterimol/B1: 2.40762	Sterimol/B2: 3.29507	Sterimol/B3: 3.98046
Sterimol/B4: 5.41536	Sterimol/L: 16.2348

Surface and Volume Properties
Accessible surface: 511.106	Positive charged surface: 329.368	Negative charged surface: 176.092	Volume: 270
Hydrophobic surface: 421.855	Hydrophilic surface: 89.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01926410
IBS-ZINC05163868