MMsINC Database Search


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

MMsINC code: MMs00137398

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1nc(nc1CC)-c1ccc(nc1OCC)-c1ccc(OC)cc1

InChI:

InChI=1/C18H19N3O3/c1-4-16-20-17(21-24-16)14-10-11-15(19-18(14)23-5-2)12-6-8-13(22-3)9-7-12/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6973 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.42224	SlogP: 3.76827	Reactive groups: 0

Topological Properties
Globularity: 0.0156233	Sterimol/B1: 2.04903	Sterimol/B2: 2.08189	Sterimol/B3: 3.45094
Sterimol/B4: 8.87854	Sterimol/L: 19.2703

Surface and Volume Properties
Accessible surface: 606.038	Positive charged surface: 410.745	Negative charged surface: 190.041	Volume: 314.625
Hydrophobic surface: 490.161	Hydrophilic surface: 115.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.