MMsINC Database Search


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

MMsINC code: MMs00121406

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C17H15FN2O2/c18-13-6-8-15(9-7-13)20-11-12(10-16(20)21)17(22)19-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.413 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -3.55963	SlogP: 2.8173	Reactive groups: 0

Topological Properties
Globularity: 0.0263391	Sterimol/B1: 2.097	Sterimol/B2: 3.4637	Sterimol/B3: 4.20334
Sterimol/B4: 5.12989	Sterimol/L: 17.5654

Surface and Volume Properties
Accessible surface: 528.622	Positive charged surface: 290.415	Negative charged surface: 238.208	Volume: 276.625
Hydrophobic surface: 457.896	Hydrophilic surface: 70.726

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: no related molecules available.