MMsINC Database Search


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

MMsINC code: MMs00501529

Type: Neutral
Formula: C₁₁H₁₄FN₂+

SMILES:

Fc1cc2c([nH]c(C)c2CC[NH3+])cc1

InChI:

InChI=1/C11H13FN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3583 kcal/mol

Physical Properties
Molecular Weight: 193.245 g/mol	logS: -1.98515	SlogP: 1.39979	Reactive groups: 0

Topological Properties
Globularity: 0.0616067	Sterimol/B1: 2.3954	Sterimol/B2: 2.65682	Sterimol/B3: 2.89778
Sterimol/B4: 7.51077	Sterimol/L: 11.7933

Surface and Volume Properties
Accessible surface: 407.414	Positive charged surface: 274.664	Negative charged surface: 128.319	Volume: 194
Hydrophobic surface: 297.281	Hydrophilic surface: 110.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules

MMs00501530
CHEMBLOCK-ZINC00140728