MMsINC Database Search


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

MMsINC code: MMs01931644

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCn1c2c(nc1C)cccc2

InChI:

InChI=1/C19H21N3O3/c1-13-20-15-6-4-5-7-17(15)22(13)11-10-19(23)21-16-12-14(24-2)8-9-18(16)25-3/h4-9,12H,10-11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1105 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.66999	SlogP: 3.65712	Reactive groups: 0

Topological Properties
Globularity: 0.073539	Sterimol/B1: 2.20169	Sterimol/B2: 2.42354	Sterimol/B3: 5.68839
Sterimol/B4: 8.60692	Sterimol/L: 17.4104

Surface and Volume Properties
Accessible surface: 626.949	Positive charged surface: 435.157	Negative charged surface: 191.792	Volume: 329.75
Hydrophobic surface: 545.203	Hydrophilic surface: 81.746

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.