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MMsINC code: MMs00963753

Type: Ionized
Formula: C₂₀H₂₅FN₃OS+

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCC[NH+](C)C)Cc1ccc(F)cc1

InChI:

InChI=1/C20H24FN3OS/c1-23(2)10-9-22-20(25)16-5-8-19-18(13-16)24(11-12-26-19)14-15-3-6-17(21)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2002 kcal/mol

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -4.56504	SlogP: 2.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0712938	Sterimol/B1: 2.68187	Sterimol/B2: 4.06832	Sterimol/B3: 5.13452
Sterimol/B4: 6.77503	Sterimol/L: 17.754

Surface and Volume Properties
Accessible surface: 651.544	Positive charged surface: 461.421	Negative charged surface: 190.123	Volume: 367.375
Hydrophobic surface: 493.469	Hydrophilic surface: 158.075

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

MMs00963752
CHEMDIV-ZINC04908449