MMsINC Database Search


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

MMsINC code: MMs01681522

Type: Neutral
Formula: C₂₀H₂₄N₄OS

SMILES:

S(CCN1CN(c2n(c3c(n2)cccc3)C1)CCO)c1ccc(cc1)C

InChI:

InChI=1/C20H24N4OS/c1-16-6-8-17(9-7-16)26-13-11-22-14-23(10-12-25)20-21-18-4-2-3-5-19(18)24(20)15-22/h2-9,25H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.013 kcal/mol

Physical Properties
Molecular Weight: 368.505 g/mol	logS: -4.77259	SlogP: 3.43272	Reactive groups: 0

Topological Properties
Globularity: 0.0466239	Sterimol/B1: 2.82344	Sterimol/B2: 4.41882	Sterimol/B3: 5.75137
Sterimol/B4: 6.73804	Sterimol/L: 17.259

Surface and Volume Properties
Accessible surface: 660.474	Positive charged surface: 421.582	Negative charged surface: 238.892	Volume: 360.5
Hydrophobic surface: 529.154	Hydrophilic surface: 131.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.