MMsINC Database Search


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

MMsINC code: MMs00967902

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1c(ccc1C)-c1nc2n(C=CC(=C2)C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H19N3O2S/c1-13-7-8-24-19(11-13)23-20(18-6-3-14(2)27-18)21(24)22-15-4-5-16-17(12-15)26-10-9-25-16/h3-8,11-12,22H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.857 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.45842	SlogP: 5.32242	Reactive groups: 0

Topological Properties
Globularity: 0.0687685	Sterimol/B1: 2.45926	Sterimol/B2: 3.50162	Sterimol/B3: 3.9065
Sterimol/B4: 12.1344	Sterimol/L: 15.5782

Surface and Volume Properties
Accessible surface: 633.89	Positive charged surface: 406.271	Negative charged surface: 227.619	Volume: 353.25
Hydrophobic surface: 580.061	Hydrophilic surface: 53.829

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.