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MMsINC code: MMs03063956

Type: Ionized
Formula: C₂₀H₂₂FN₂+

SMILES:

Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21FN2/c1-12(2)13-3-5-14(6-4-13)19-20-16(9-10-22-19)17-11-15(21)7-8-18(17)23-20/h3-8,11-12,19,22-23H,9-10H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9339 kcal/mol

Physical Properties
Molecular Weight: 309.408 g/mol	logS: -5.29492	SlogP: 3.73477	Reactive groups: 0

Topological Properties
Globularity: 0.0849748	Sterimol/B1: 3.43016	Sterimol/B2: 3.5103	Sterimol/B3: 4.16944
Sterimol/B4: 7.63677	Sterimol/L: 16.0968

Surface and Volume Properties
Accessible surface: 575.124	Positive charged surface: 384.663	Negative charged surface: 184.806	Volume: 317.625
Hydrophobic surface: 484.227	Hydrophilic surface: 90.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03063955
PUBCHEM-ZINC03736470