MMsINC Database Search


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

MMsINC code: MMs01533453

Type: Tautomer
Formula: C₁₂H₁₉FN+

SMILES:

Fc1ccc(cc1)C[NH2+]CCCCC

InChI:

InChI=1/C12H18FN/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8,14H,2-4,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6343 kcal/mol

Physical Properties
Molecular Weight: 196.289 g/mol	logS: -2.95539	SlogP: 2.3457	Reactive groups: 0

Topological Properties
Globularity: 0.0588819	Sterimol/B1: 2.69553	Sterimol/B2: 3.61041	Sterimol/B3: 3.64159
Sterimol/B4: 3.66209	Sterimol/L: 16.0773

Surface and Volume Properties
Accessible surface: 466.096	Positive charged surface: 331.061	Negative charged surface: 135.035	Volume: 216.875
Hydrophobic surface: 413.099	Hydrophilic surface: 52.997

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

MMs01533452
ENAMINE-ZINC04204892