MMsINC Database Search


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MMsINC code: MMs00714077

Type: Ionized
Formula: C₁₆H₂₂FN₂O₂+

SMILES:

Fc1ccc(cc1)\C=C\C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C16H21FN2O2/c17-15-5-2-14(3-6-15)4-7-16(20)18-8-1-9-19-10-12-21-13-11-19/h2-7H,1,8-13H2,(H,18,20)/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5845 kcal/mol

Physical Properties
Molecular Weight: 293.362 g/mol	logS: -2.69856	SlogP: 0.2603	Reactive groups: 0

Topological Properties
Globularity: 0.0492219	Sterimol/B1: 2.54605	Sterimol/B2: 4.14813	Sterimol/B3: 5.00159
Sterimol/B4: 5.24626	Sterimol/L: 19.3531

Surface and Volume Properties
Accessible surface: 580.491	Positive charged surface: 408.017	Negative charged surface: 172.474	Volume: 294.75
Hydrophobic surface: 489.928	Hydrophilic surface: 90.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00714076
CHEMBRIDGE-ZINC02729507