MMsINC Database Search


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

MMsINC code: MMs01636763

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)\C=C\C(=O)N(CC(=O)NCCC)C

InChI:

InChI=1/C15H19FN2O2/c1-3-10-17-14(19)11-18(2)15(20)9-6-12-4-7-13(16)8-5-12/h4-9H,3,10-11H2,1-2H3,(H,17,19)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6271 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -2.92737	SlogP: 1.8235	Reactive groups: 0

Topological Properties
Globularity: 0.0439908	Sterimol/B1: 2.43055	Sterimol/B2: 2.76166	Sterimol/B3: 4.58624
Sterimol/B4: 5.84578	Sterimol/L: 19.0756

Surface and Volume Properties
Accessible surface: 555.118	Positive charged surface: 354.041	Negative charged surface: 201.077	Volume: 275.125
Hydrophobic surface: 454.436	Hydrophilic surface: 100.682

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

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.