MMsINC Database Search


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MMsINC code: MMs02651260

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

s1cc(cc1)CN1CCN(CC1)c1ccccc1OCC

InChI:

InChI=1/C17H22N2OS/c1-2-20-17-6-4-3-5-16(17)19-10-8-18(9-11-19)13-15-7-12-21-14-15/h3-7,12,14H,2,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.897 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -3.15826	SlogP: 3.7354	Reactive groups: 0

Topological Properties
Globularity: 0.114982	Sterimol/B1: 1.97687	Sterimol/B2: 4.27312	Sterimol/B3: 4.32797
Sterimol/B4: 8.8156	Sterimol/L: 15.1546

Surface and Volume Properties
Accessible surface: 572.187	Positive charged surface: 378.163	Negative charged surface: 194.024	Volume: 304.375
Hydrophobic surface: 530.121	Hydrophilic surface: 42.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02651261
PUBCHEM-ZINC00294145