MMsINC Database Search


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MMsINC code: MMs00289972

Type: Tautomer
Formula: C₂₀H₂₄F₂N₂+2

SMILES:

Fc1cc(ccc1F)C[NH+]1CC[NH+](CC1)C\C=C/c1ccccc1

InChI:

InChI=1/C20H22F2N2/c21-19-9-8-18(15-20(19)22)16-24-13-11-23(12-14-24)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/p+2/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.2 kcal/mol

Physical Properties
Molecular Weight: 330.422 g/mol	logS: -4.11796	SlogP: 1.228	Reactive groups: 0

Topological Properties
Globularity: 0.130316	Sterimol/B1: 2.39246	Sterimol/B2: 2.81687	Sterimol/B3: 4.85149
Sterimol/B4: 8.07974	Sterimol/L: 14.2865

Surface and Volume Properties
Accessible surface: 597.579	Positive charged surface: 395.96	Negative charged surface: 201.618	Volume: 337.125
Hydrophobic surface: 548.369	Hydrophilic surface: 49.21

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:

MMs00289970
ASINEX-ZINC03684015