MMsINC Database Search


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

MMsINC code: MMs00739192

Type: Ionized
Formula: C₁₂H₁₈FN₂O+

SMILES:

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

InChI:

InChI=1/C12H17FN2O/c1-15(2)9-3-8-14-12(16)10-4-6-11(13)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5941 kcal/mol

Physical Properties
Molecular Weight: 225.287 g/mol	logS: -1.90126	SlogP: 0.0901	Reactive groups: 0

Topological Properties
Globularity: 0.0688314	Sterimol/B1: 3.00641	Sterimol/B2: 3.14781	Sterimol/B3: 3.70111
Sterimol/B4: 3.88956	Sterimol/L: 15.8195

Surface and Volume Properties
Accessible surface: 480.788	Positive charged surface: 348.677	Negative charged surface: 132.112	Volume: 232.625
Hydrophobic surface: 376.689	Hydrophilic surface: 104.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00739191
CHEMBRIDGE-ZINC02901610