MMsINC Database Search


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

MMsINC code: MMs00438861

Type: Neutral
Formula: C₂₄H₂₇N₂S+

SMILES:

S\1c2c(N(CC)/C/1=C\c1[n+](c3c(cc1)cccc3)CCCCC)cccc2

InChI:

InChI=1/C24H27N2S/c1-3-5-10-17-26-20(16-15-19-11-6-7-12-21(19)26)18-24-25(4-2)22-13-8-9-14-23(22)27-24/h6-9,11-16,18H,3-5,10,17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.369 kcal/mol

Physical Properties
Molecular Weight: 375.56 g/mol	logS: -6.77976	SlogP: 6.5145	Reactive groups: 0

Topological Properties
Globularity: 0.205479	Sterimol/B1: 2.26174	Sterimol/B2: 4.15514	Sterimol/B3: 4.73855
Sterimol/B4: 11.3624	Sterimol/L: 14.7287

Surface and Volume Properties
Accessible surface: 636.74	Positive charged surface: 388.504	Negative charged surface: 245.25	Volume: 384.125
Hydrophobic surface: 551.183	Hydrophilic surface: 85.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: no related molecules available.