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MMsINC code: MMs00342269

Type: Neutral
Formula: C₁₈H₁₉NOS

SMILES:

s1cccc1CNCc1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C18H19NOS/c1-2-20-18-10-9-14-6-3-4-8-16(14)17(18)13-19-12-15-7-5-11-21-15/h3-11,19H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9298 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -4.95542	SlogP: 5.1226	Reactive groups: 0

Topological Properties
Globularity: 0.113078	Sterimol/B1: 2.3633	Sterimol/B2: 3.31325	Sterimol/B3: 3.78224
Sterimol/B4: 10.9033	Sterimol/L: 13.7633

Surface and Volume Properties
Accessible surface: 564.881	Positive charged surface: 321.605	Negative charged surface: 232.456	Volume: 299.75
Hydrophobic surface: 520.606	Hydrophilic surface: 44.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00342270
ASINEX-ZINC04488537