MMsINC Database Search


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MMsINC code: MMs01713895

Type: Tautomer
Formula: C₂₀H₂₈F₂N₂+2

SMILES:

Fc1ccc(cc1)C([NH2+]CCC[NH+](CC)CC)c1ccc(F)cc1

InChI:

InChI=1/C20H26F2N2/c1-3-24(4-2)15-5-14-23-20(16-6-10-18(21)11-7-16)17-8-12-19(22)13-9-17/h6-13,20,23H,3-5,14-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.819 kcal/mol

Physical Properties
Molecular Weight: 334.454 g/mol	logS: -4.18854	SlogP: 2.0279	Reactive groups: 0

Topological Properties
Globularity: 0.113211	Sterimol/B1: 2.55535	Sterimol/B2: 5.7139	Sterimol/B3: 5.7882
Sterimol/B4: 6.05826	Sterimol/L: 16.8308

Surface and Volume Properties
Accessible surface: 640.9	Positive charged surface: 415.416	Negative charged surface: 225.484	Volume: 354.25
Hydrophobic surface: 559.61	Hydrophilic surface: 81.29

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:

MMs01713894
ENAMINE-ZINC06937543