MMsINC Database Search


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

MMsINC code: MMs03397556

Type: Neutral
Formula: C₂₁H₂₇N₃OS

SMILES:

SC(CN1CCN(CC1)c1ncccc1)COc1ccccc1CC=C

InChI:

InChI=1/C21H27N3OS/c1-2-7-18-8-3-4-9-20(18)25-17-19(26)16-23-12-14-24(15-13-23)21-10-5-6-11-22-21/h2-6,8-11,19,26H,1,7,12-17H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.535 kcal/mol

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -4.40348	SlogP: 3.30947	Reactive groups: 1

Topological Properties
Globularity: 0.0517809	Sterimol/B1: 2.11116	Sterimol/B2: 3.51055	Sterimol/B3: 3.99264
Sterimol/B4: 9.26651	Sterimol/L: 19.8851

Surface and Volume Properties
Accessible surface: 673.534	Positive charged surface: 456.747	Negative charged surface: 216.787	Volume: 377.875
Hydrophobic surface: 559.074	Hydrophilic surface: 114.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03397557
PUBCHEM-ZINC05818408