MMsINC Database Search


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

MMsINC code: MMs00177117

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1ccccc1N1CC(CC1=O)C(=O)NC(CC)C

InChI:

InChI=1/C15H19FN2O2/c1-3-10(2)17-15(20)11-8-14(19)18(9-11)13-7-5-4-6-12(13)16/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6287 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -2.59196	SlogP: 2.0933	Reactive groups: 0

Topological Properties
Globularity: 0.0714611	Sterimol/B1: 2.15368	Sterimol/B2: 3.54061	Sterimol/B3: 3.81843
Sterimol/B4: 5.99392	Sterimol/L: 16.0948

Surface and Volume Properties
Accessible surface: 523.015	Positive charged surface: 323.83	Negative charged surface: 199.184	Volume: 270.625
Hydrophobic surface: 410.151	Hydrophilic surface: 112.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.