MMsINC Database Search


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

MMsINC code: MMs03153875

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)C=1N(c2nc(cn2C=1)-c1cc(OC)ccc1)C

InChI:

InChI=1/C20H17N3O3/c1-22-17(14-6-7-18-19(9-14)26-12-25-18)11-23-10-16(21-20(22)23)13-4-3-5-15(8-13)24-2/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.536 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.06778	SlogP: 3.6928	Reactive groups: 0

Topological Properties
Globularity: 0.0172278	Sterimol/B1: 2.12223	Sterimol/B2: 2.3808	Sterimol/B3: 3.95575
Sterimol/B4: 6.2036	Sterimol/L: 19.8914

Surface and Volume Properties
Accessible surface: 602.61	Positive charged surface: 414.264	Negative charged surface: 188.345	Volume: 327.625
Hydrophobic surface: 497.323	Hydrophilic surface: 105.287

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.