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MMsINC code: MMs00838692

Type: Tautomer
Formula: C₁₃H₂₀F₂N₂+2

SMILES:

Fc1cc(F)ccc1C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C13H18F2N2/c1-2-16-5-7-17(8-6-16)10-11-3-4-12(14)9-13(11)15/h3-4,9H,2,5-8,10H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1729 kcal/mol

Physical Properties
Molecular Weight: 242.313 g/mol	logS: -2.17145	SlogP: -0.4655	Reactive groups: 0

Topological Properties
Globularity: 0.110123	Sterimol/B1: 2.41312	Sterimol/B2: 2.97181	Sterimol/B3: 4.31272
Sterimol/B4: 5.39507	Sterimol/L: 14.7032

Surface and Volume Properties
Accessible surface: 468.513	Positive charged surface: 334.736	Negative charged surface: 133.777	Volume: 241.375
Hydrophobic surface: 405.38	Hydrophilic surface: 63.133

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:

MMs00838691
CHEMDIV-ZINC00201915