MMsINC Database Search


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

MMsINC code: MMs00106681

Type: Ionized
Formula: C₁₃H₂₂FN₂+

SMILES:

Fc1cc(ccc1)C[NH+](CCN(C)C)CC

InChI:

InChI=1/C13H21FN2/c1-4-16(9-8-15(2)3)11-12-6-5-7-13(14)10-12/h5-7,10H,4,8-9,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4066 kcal/mol

Physical Properties
Molecular Weight: 225.331 g/mol	logS: -1.75202	SlogP: 1.0585	Reactive groups: 0

Topological Properties
Globularity: 0.202475	Sterimol/B1: 2.47634	Sterimol/B2: 3.30418	Sterimol/B3: 4.33838
Sterimol/B4: 8.12394	Sterimol/L: 11.9306

Surface and Volume Properties
Accessible surface: 488.22	Positive charged surface: 367.33	Negative charged surface: 120.891	Volume: 250.5
Hydrophobic surface: 452.244	Hydrophilic surface: 35.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00106679
ASINEX-ZINC00278759