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MMsINC code: MMs03064136

Type: Ionized
Formula: C₂₀H₂₂FN₂O₂+

SMILES:

Fc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(OCC)cc2)c(OC)cc1

InChI:

InChI=1/C20H21FN2O2/c1-3-25-13-5-6-17-15(11-13)14-8-9-22-19(20(14)23-17)16-10-12(21)4-7-18(16)24-2/h4-7,10-11,19,22-23H,3,8-9H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7312 kcal/mol

Physical Properties
Molecular Weight: 341.406 g/mol	logS: -4.21853	SlogP: 3.01867	Reactive groups: 0

Topological Properties
Globularity: 0.0697087	Sterimol/B1: 4.12578	Sterimol/B2: 4.17565	Sterimol/B3: 4.54432
Sterimol/B4: 5.43754	Sterimol/L: 18.1755

Surface and Volume Properties
Accessible surface: 607.486	Positive charged surface: 440.075	Negative charged surface: 162.005	Volume: 333
Hydrophobic surface: 525.388	Hydrophilic surface: 82.098

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

MMs03064135
PUBCHEM-ZINC03736701