MMsINC Database Search


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

MMsINC code: MMs00844078

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

s1cc(c2c1ncnc2N1CC(CC(C1)C)C)-c1ccccc1

InChI:

InChI=1/C19H21N3S/c1-13-8-14(2)10-22(9-13)18-17-16(15-6-4-3-5-7-15)11-23-19(17)21-12-20-18/h3-7,11-14H,8-10H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.482 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -6.37541	SlogP: 4.8406	Reactive groups: 0

Topological Properties
Globularity: 0.374219	Sterimol/B1: 2.45555	Sterimol/B2: 5.31298	Sterimol/B3: 6.87213
Sterimol/B4: 7.09359	Sterimol/L: 12.6254

Surface and Volume Properties
Accessible surface: 523.876	Positive charged surface: 329.302	Negative charged surface: 190.996	Volume: 319.5
Hydrophobic surface: 416.347	Hydrophilic surface: 107.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.