MMsINC Database Search


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MMsINC code: MMs00342361

Type: Neutral
Formula: C₂₀H₂₈N₂O₃S

SMILES:

s1cccc1COc1ccc(cc1OC)CNCCCN1CCOCC1

InChI:

InChI=1/C20H28N2O3S/c1-23-20-14-17(5-6-19(20)25-16-18-4-2-13-26-18)15-21-7-3-8-22-9-11-24-12-10-22/h2,4-6,13-14,21H,3,7-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3491 kcal/mol

Physical Properties
Molecular Weight: 376.521 g/mol	logS: -3.19185	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0479713	Sterimol/B1: 2.1663	Sterimol/B2: 2.22206	Sterimol/B3: 5.78991
Sterimol/B4: 8.14054	Sterimol/L: 22.474

Surface and Volume Properties
Accessible surface: 712.991	Positive charged surface: 528.726	Negative charged surface: 184.265	Volume: 374.625
Hydrophobic surface: 660.516	Hydrophilic surface: 52.475

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00342362
ASINEX-ZINC04488589