MMsINC Database Search


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

MMsINC code: MMs02651085

Type: Neutral
Formula: C₁₈H₁₇FN₂

SMILES:

Fc1ccccc1CN1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C18H17FN2/c19-16-7-3-1-5-13(16)11-21-10-9-15-14-6-2-4-8-17(14)20-18(15)12-21/h1-8,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.802 kcal/mol

Physical Properties
Molecular Weight: 280.346 g/mol	logS: -3.9459	SlogP: 4.39807	Reactive groups: 0

Topological Properties
Globularity: 0.0938233	Sterimol/B1: 2.94737	Sterimol/B2: 3.06301	Sterimol/B3: 4.65231
Sterimol/B4: 6.32038	Sterimol/L: 14.8348

Surface and Volume Properties
Accessible surface: 515.45	Positive charged surface: 317.919	Negative charged surface: 191.832	Volume: 275.625
Hydrophobic surface: 477.007	Hydrophilic surface: 38.443

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

MMs02651086
PUBCHEM-ZINC00293262