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MMsINC code: MMs00791485

Type: Neutral
Formula: C₂₀H₂₄N₂OS

SMILES:

S(C(C(=O)N1CCN(CC1)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2OS/c1-2-21-13-15-22(16-14-21)20(23)19(17-9-5-3-6-10-17)24-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.704 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -4.6147	SlogP: 3.7796	Reactive groups: 0

Topological Properties
Globularity: 0.140097	Sterimol/B1: 2.52891	Sterimol/B2: 2.67775	Sterimol/B3: 4.95442
Sterimol/B4: 8.81976	Sterimol/L: 16.0261

Surface and Volume Properties
Accessible surface: 595.425	Positive charged surface: 385.058	Negative charged surface: 210.367	Volume: 343.125
Hydrophobic surface: 528.653	Hydrophilic surface: 66.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00791486
CHEMBRIDGE-ZINC04819445