MMsINC Database Search


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MMsINC code: MMs00823891

Type: Neutral
Formula: C₁₃H₁₈F₂N+

SMILES:

Fc1cccc(F)c1C[NH+]1CCCCC1C

InChI:

InChI=1/C13H17F2N/c1-10-5-2-3-8-16(10)9-11-12(14)6-4-7-13(11)15/h4,6-7,10H,2-3,5,8-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2537 kcal/mol

Physical Properties
Molecular Weight: 226.29 g/mol	logS: -2.90326	SlogP: 2.1885	Reactive groups: 0

Topological Properties
Globularity: 0.171787	Sterimol/B1: 2.19774	Sterimol/B2: 3.6503	Sterimol/B3: 4.31552
Sterimol/B4: 6.80815	Sterimol/L: 12.4691

Surface and Volume Properties
Accessible surface: 433.878	Positive charged surface: 287.472	Negative charged surface: 146.406	Volume: 225.75
Hydrophobic surface: 408.634	Hydrophilic surface: 25.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs00823892
CHEMBRIDGE-ZINC04996370