MMsINC Database Search


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

MMsINC code: MMs00170889

Type: Neutral
Formula: C₁₆H₁₆FN₂+

SMILES:

Fc1ccc(cc1)Cn1c2c([nH+]c1CC)cccc2

InChI:

InChI=1/C16H15FN2/c1-2-16-18-14-5-3-4-6-15(14)19(16)11-12-7-9-13(17)10-8-12/h3-10H,2,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7371 kcal/mol

Physical Properties
Molecular Weight: 255.316 g/mol	logS: -3.93114	SlogP: 3.47157	Reactive groups: 0

Topological Properties
Globularity: 0.159231	Sterimol/B1: 2.22115	Sterimol/B2: 3.26807	Sterimol/B3: 3.67285
Sterimol/B4: 8.07089	Sterimol/L: 13.4114

Surface and Volume Properties
Accessible surface: 481.193	Positive charged surface: 289.42	Negative charged surface: 191.773	Volume: 257.5
Hydrophobic surface: 418.578	Hydrophilic surface: 62.615

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

Ions/Tautomers related molecules

MMs00170890
ASINEX-ZINC00802581