MMsINC Database Search


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MMsINC code: MMs00122688

Type: Tautomer
Formula: C₁₈H₂₂F₂N₂+2

SMILES:

Fc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccc(F)cc1

InChI:

InChI=1/C18H20F2N2/c19-17-5-1-15(2-6-17)13-21-9-11-22(12-10-21)14-16-3-7-18(20)8-4-16/h1-8H,9-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.396 kcal/mol

Physical Properties
Molecular Weight: 304.384 g/mol	logS: -3.61214	SlogP: 0.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0922966	Sterimol/B1: 2.8792	Sterimol/B2: 4.37738	Sterimol/B3: 4.38519
Sterimol/B4: 4.65793	Sterimol/L: 16.2048

Surface and Volume Properties
Accessible surface: 560.099	Positive charged surface: 365.8	Negative charged surface: 194.299	Volume: 308.625
Hydrophobic surface: 518.084	Hydrophilic surface: 42.015

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:

MMs00122687
ASINEX-ZINC00351171