MMsINC Database Search


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

MMsINC code: MMs00411973

Type: Tautomer
Formula: C₁₉H₂₅FN₂+2

SMILES:

Fc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C19H23FN2/c1-16-3-2-4-18(13-16)15-22-11-9-21(10-12-22)14-17-5-7-19(20)8-6-17/h2-8,13H,9-12,14-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.346 kcal/mol

Physical Properties
Molecular Weight: 300.421 g/mol	logS: -3.79108	SlogP: 1.15052	Reactive groups: 0

Topological Properties
Globularity: 0.106749	Sterimol/B1: 2.30517	Sterimol/B2: 3.99851	Sterimol/B3: 5.37785
Sterimol/B4: 6.02664	Sterimol/L: 16.7632

Surface and Volume Properties
Accessible surface: 581.617	Positive charged surface: 400.902	Negative charged surface: 180.715	Volume: 324.25
Hydrophobic surface: 540.71	Hydrophilic surface: 40.907

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:

Parent related molecule:

MMs00411972
ASINEX-ZINC04952857