MMsINC Database Search


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

MMsINC code: MMs03153788

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1cc(OC)ccc1CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C20H23N3O3/c1-23-18(14-5-8-16(24-2)9-6-14)13-22-20(23)21-12-15-7-10-17(25-3)11-19(15)26-4/h5-11,13H,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.548 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.59553	SlogP: 4.3506	Reactive groups: 0

Topological Properties
Globularity: 0.0706526	Sterimol/B1: 3.38919	Sterimol/B2: 3.68421	Sterimol/B3: 4.89591
Sterimol/B4: 5.64277	Sterimol/L: 20.8788

Surface and Volume Properties
Accessible surface: 646.783	Positive charged surface: 510.238	Negative charged surface: 136.545	Volume: 349.875
Hydrophobic surface: 585.866	Hydrophilic surface: 60.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.