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MMsINC code: MMs01149625

Type: Ionized
Formula: C₂₀H₂₆FN₂OS+

SMILES:

s1cccc1CN(Cc1ccc(F)cc1)C(=O)C[NH2+]C1CCCCC1

InChI:

InChI=1/C20H25FN2OS/c21-17-10-8-16(9-11-17)14-23(15-19-7-4-12-25-19)20(24)13-22-18-5-2-1-3-6-18/h4,7-12,18,22H,1-3,5-6,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9312 kcal/mol

Physical Properties
Molecular Weight: 361.505 g/mol	logS: -4.50826	SlogP: 3.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0705055	Sterimol/B1: 2.48399	Sterimol/B2: 3.15489	Sterimol/B3: 3.99983
Sterimol/B4: 10.1625	Sterimol/L: 16.7136

Surface and Volume Properties
Accessible surface: 631.143	Positive charged surface: 400.741	Negative charged surface: 230.402	Volume: 360.25
Hydrophobic surface: 579.246	Hydrophilic surface: 51.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01149624
COMGENEX-ZINC04588209