MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02839899

Type: Neutral
Formula: C₂₂H₂₆N₂OS

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCCCC1)cc(cc2)C(=O)C

InChI:

InChI=1/C22H26N2OS/c1-17(25)18-10-11-22-20(16-18)24(19-8-3-4-9-21(19)26-22)15-7-14-23-12-5-2-6-13-23/h3-4,8-11,16H,2,5-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8715 kcal/mol

Physical Properties
Molecular Weight: 366.529 g/mol	logS: -4.90628	SlogP: 5.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0752912	Sterimol/B1: 2.29298	Sterimol/B2: 3.18951	Sterimol/B3: 4.00973
Sterimol/B4: 12.35	Sterimol/L: 15.1493

Surface and Volume Properties
Accessible surface: 629.226	Positive charged surface: 412.789	Negative charged surface: 216.436	Volume: 365.75
Hydrophobic surface: 545.281	Hydrophilic surface: 83.945

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02839900
PUBCHEM-ZINC01997182