MMsINC Database Search


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MMsINC code: MMs03141859

Type: Ionized
Formula: C₁₈H₂₃FN+

SMILES:

Fc1ccccc1C[NH+](Cc1ccccc1)CCCC

InChI:

InChI=1/C18H22FN/c1-2-3-13-20(14-16-9-5-4-6-10-16)15-17-11-7-8-12-18(17)19/h4-12H,2-3,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4194 kcal/mol

Physical Properties
Molecular Weight: 272.387 g/mol	logS: -4.33902	SlogP: 3.7437	Reactive groups: 0

Topological Properties
Globularity: 0.222158	Sterimol/B1: 2.34731	Sterimol/B2: 3.06441	Sterimol/B3: 4.96014
Sterimol/B4: 9.77735	Sterimol/L: 13.5152

Surface and Volume Properties
Accessible surface: 549.822	Positive charged surface: 360.821	Negative charged surface: 189.001	Volume: 298.875
Hydrophobic surface: 516.186	Hydrophilic surface: 33.636

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

MMs03141858
PUBCHEM-ZINC04615060