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MMsINC code: MMs02643731

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1cc(O)c(OC)cc1

InChI:

InChI=1/C18H21FN2O2/c1-23-18-7-6-14(12-17(18)22)13-20-8-10-21(11-9-20)16-5-3-2-4-15(16)19/h2-7,12,22H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.292 kcal/mol

Physical Properties
Molecular Weight: 317.384 g/mol	logS: -3.08594	SlogP: 1.7114	Reactive groups: 0

Topological Properties
Globularity: 0.0573916	Sterimol/B1: 2.43643	Sterimol/B2: 4.21125	Sterimol/B3: 4.55965
Sterimol/B4: 5.02112	Sterimol/L: 18.3684

Surface and Volume Properties
Accessible surface: 572.701	Positive charged surface: 418.086	Negative charged surface: 154.614	Volume: 312.875
Hydrophobic surface: 492.984	Hydrophilic surface: 79.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02643730
PUBCHEM-ZINC00237802