MMsINC Database Search


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MMsINC code: MMs00122696

Type: Tautomer
Formula: C₁₉H₂₅FN₂+2

SMILES:

Fc1cc(ccc1)C[NH+]1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H23FN2/c1-16-5-7-17(8-6-16)14-21-9-11-22(12-10-21)15-18-3-2-4-19(20)13-18/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)=104.599 kcal/mol

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

Topological Properties
Globularity: 0.0822789	Sterimol/B1: 3.07782	Sterimol/B2: 3.11791	Sterimol/B3: 4.32016
Sterimol/B4: 7.09327	Sterimol/L: 16.7045

Surface and Volume Properties
Accessible surface: 583.341	Positive charged surface: 401.784	Negative charged surface: 181.556	Volume: 323
Hydrophobic surface: 543.593	Hydrophilic surface: 39.748

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:

MMs00122695
ASINEX-ZINC00351176