MMsINC Database Search


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

MMsINC code: MMs01746486

Type: Neutral
Formula: C₁₈H₁₅FN₂O

SMILES:

Fc1ccc(cc1)C(=O)N1CCc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C18H15FN2O/c19-13-7-5-12(6-8-13)18(22)21-10-9-17-15(11-21)14-3-1-2-4-16(14)20-17/h1-8,20H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8063 kcal/mol

Physical Properties
Molecular Weight: 294.329 g/mol	logS: -4.11459	SlogP: 3.77187	Reactive groups: 0

Topological Properties
Globularity: 0.0880943	Sterimol/B1: 2.54699	Sterimol/B2: 3.26965	Sterimol/B3: 3.5948
Sterimol/B4: 7.90236	Sterimol/L: 13.5906

Surface and Volume Properties
Accessible surface: 512.537	Positive charged surface: 294.426	Negative charged surface: 212.449	Volume: 275.125
Hydrophobic surface: 449.755	Hydrophilic surface: 62.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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.