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MMsINC code: MMs03191690

Type: Neutral
Formula: C₁₅H₂₂N₂OS

SMILES:

S=C(N1CCN(CC1)CC)c1ccccc1OCC

InChI:

InChI=1/C15H22N2OS/c1-3-16-9-11-17(12-10-16)15(19)13-7-5-6-8-14(13)18-4-2/h5-8H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0425 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -3.64845	SlogP: 2.3983	Reactive groups: 0

Topological Properties
Globularity: 0.15116	Sterimol/B1: 1.99904	Sterimol/B2: 4.5907	Sterimol/B3: 5.87883
Sterimol/B4: 7.20558	Sterimol/L: 13.9077

Surface and Volume Properties
Accessible surface: 537.619	Positive charged surface: 374.159	Negative charged surface: 163.459	Volume: 284.375
Hydrophobic surface: 430.775	Hydrophilic surface: 106.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03191691
PUBCHEM-ZINC05041504