MMsINC Database Search


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

MMsINC code: MMs02713705

Type: Neutral
Formula: C₁₉H₁₇FN₂O

SMILES:

Fc1ccccc1/C(=C\c1ccc(N2CCOCC2)cc1)/C#N

InChI:

InChI=1/C19H17FN2O/c20-19-4-2-1-3-18(19)16(14-21)13-15-5-7-17(8-6-15)22-9-11-23-12-10-22/h1-8,13H,9-12H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.89 kcal/mol

Physical Properties
Molecular Weight: 308.356 g/mol	logS: -4.53299	SlogP: 3.72648	Reactive groups: 0

Topological Properties
Globularity: 0.0358663	Sterimol/B1: 3.00076	Sterimol/B2: 3.41302	Sterimol/B3: 3.90647
Sterimol/B4: 4.95638	Sterimol/L: 17.4792

Surface and Volume Properties
Accessible surface: 552.263	Positive charged surface: 342.507	Negative charged surface: 209.755	Volume: 298.5
Hydrophobic surface: 471.232	Hydrophilic surface: 81.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.