MMsINC Database Search


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

MMsINC code: MMs00714178

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)N1CCC(N2CCOCC2)CC1

InChI:

InChI=1/C16H21FN2O2/c17-14-3-1-2-13(12-14)16(20)19-6-4-15(5-7-19)18-8-10-21-11-9-18/h1-3,12,15H,4-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6175 kcal/mol

Physical Properties
Molecular Weight: 292.354 g/mol	logS: -2.46175	SlogP: 1.7625	Reactive groups: 0

Topological Properties
Globularity: 0.0928376	Sterimol/B1: 2.4258	Sterimol/B2: 3.9687	Sterimol/B3: 5.01496
Sterimol/B4: 5.20636	Sterimol/L: 15.0514

Surface and Volume Properties
Accessible surface: 515.914	Positive charged surface: 369.388	Negative charged surface: 146.526	Volume: 280.5
Hydrophobic surface: 468.028	Hydrophilic surface: 47.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00714179
CHEMBRIDGE-ZINC02734491