MMsINC Database Search


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MMsINC code: MMs00108651

Type: Tautomer
Formula: C₁₈H₂₂F₂N₂+2

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.415 kcal/mol

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

Topological Properties
Globularity: 0.0939612	Sterimol/B1: 2.42197	Sterimol/B2: 3.94305	Sterimol/B3: 4.81609
Sterimol/B4: 5.40243	Sterimol/L: 15.831

Surface and Volume Properties
Accessible surface: 557.045	Positive charged surface: 363.192	Negative charged surface: 193.854	Volume: 306.625
Hydrophobic surface: 514.615	Hydrophilic surface: 42.43

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:

MMs00108650
ASINEX-ZINC00285264