MMsINC Database Search


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

MMsINC code: MMs00724249

Type: Neutral
Formula: C₂₀H₂₅N₃S

SMILES:

S=C(NC1CCCCCC1)Nc1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C20H25N3S/c24-20(22-17-10-4-1-2-5-11-17)23-19-14-12-18(13-15-19)21-16-8-6-3-7-9-16/h3,6-9,12-15,17,21H,1-2,4-5,10-11H2,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.836 kcal/mol

Physical Properties
Molecular Weight: 339.507 g/mol	logS: -6.25151	SlogP: 5.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0366429	Sterimol/B1: 3.08356	Sterimol/B2: 3.31745	Sterimol/B3: 4.2635
Sterimol/B4: 4.56276	Sterimol/L: 19.7649

Surface and Volume Properties
Accessible surface: 611.25	Positive charged surface: 398.898	Negative charged surface: 212.352	Volume: 346.25
Hydrophobic surface: 515.541	Hydrophilic surface: 95.709

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: no related molecules available.