MMsINC Database Search


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MMsINC code: MMs00108654

Type: Tautomer
Formula: C₁₈H₂₂F₂N₂+2

SMILES:

Fc1ccccc1C[NH+]1CC[NH+](CC1)Cc1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8105 kcal/mol

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

Topological Properties
Globularity: 0.0905881	Sterimol/B1: 2.52943	Sterimol/B2: 3.88171	Sterimol/B3: 4.77127
Sterimol/B4: 5.35608	Sterimol/L: 15.8663

Surface and Volume Properties
Accessible surface: 554.331	Positive charged surface: 362.253	Negative charged surface: 192.078	Volume: 306.125
Hydrophobic surface: 513.048	Hydrophilic surface: 41.283

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

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Parent related molecule:

MMs00108653
ASINEX-ZINC00285266