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MMsINC code: MMs00698793

Type: Ionized
Formula: C₂₀H₂₁FNO+

SMILES:

Fc1ccc(cc1)C(CC[NH2+]Cc1ccccc1)c1occc1

InChI:

InChI=1/C20H20FNO/c21-18-10-8-17(9-11-18)19(20-7-4-14-23-20)12-13-22-15-16-5-2-1-3-6-16/h1-11,14,19,22H,12-13,15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5512 kcal/mol

Physical Properties
Molecular Weight: 310.392 g/mol	logS: -4.82114	SlogP: 3.9707	Reactive groups: 0

Topological Properties
Globularity: 0.0967695	Sterimol/B1: 3.55589	Sterimol/B2: 3.87376	Sterimol/B3: 4.26609
Sterimol/B4: 7.10602	Sterimol/L: 16.6071

Surface and Volume Properties
Accessible surface: 610.147	Positive charged surface: 354.309	Negative charged surface: 255.838	Volume: 319.375
Hydrophobic surface: 578.005	Hydrophilic surface: 32.142

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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Parent related molecule:

MMs00698792
CHEMBRIDGE-ZINC01823529