MMsINC Database Search


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

MMsINC code: MMs01041957

Type: Neutral
Formula: C₁₇H₁₉FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C17H19FN2O/c1-11-15(17(21)20-14-4-2-3-5-14)10-16(19-11)12-6-8-13(18)9-7-12/h6-10,14,19H,2-5H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1558 kcal/mol

Physical Properties
Molecular Weight: 286.35 g/mol	logS: -3.9337	SlogP: 3.80162	Reactive groups: 0

Topological Properties
Globularity: 0.0412939	Sterimol/B1: 2.05086	Sterimol/B2: 3.45496	Sterimol/B3: 3.53684
Sterimol/B4: 8.94061	Sterimol/L: 15.7483

Surface and Volume Properties
Accessible surface: 541.615	Positive charged surface: 323.424	Negative charged surface: 218.191	Volume: 285.125
Hydrophobic surface: 484.405	Hydrophilic surface: 57.21

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