MMsINC Database Search


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

MMsINC code: MMs03062306

Type: Ionized
Formula: C₁₂H₁₆F₂N+

SMILES:

Fc1cc(F)ccc1C1[NH2+]CCC1CC

InChI:

InChI=1/C12H15F2N/c1-2-8-5-6-15-12(8)10-4-3-9(13)7-11(10)14/h3-4,7-8,12,15H,2,5-6H2,1H3/p+1/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.848 kcal/mol

Physical Properties
Molecular Weight: 212.263 g/mol	logS: -2.96032	SlogP: 2.0947	Reactive groups: 0

Topological Properties
Globularity: 0.213887	Sterimol/B1: 2.5013	Sterimol/B2: 3.56193	Sterimol/B3: 4.34547
Sterimol/B4: 6.7632	Sterimol/L: 11.7393

Surface and Volume Properties
Accessible surface: 418.544	Positive charged surface: 277.216	Negative charged surface: 141.328	Volume: 208.5
Hydrophobic surface: 352.455	Hydrophilic surface: 66.089

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

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:

MMs03062305
PUBCHEM-ZINC03733498