MMsINC Database Search


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

MMsINC code: MMs02137317

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1cccnc1NC(=O)C(C)(C)C

InChI:

InChI=1/C19H19N3O2/c1-19(2,3)18(24)22-16-12(7-6-10-20-16)11-14-13-8-4-5-9-15(13)21-17(14)23/h4-11H,1-3H3,(H,21,23)(H,20,22,24)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6602 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.86056	SlogP: 3.5589	Reactive groups: 0

Topological Properties
Globularity: 0.0716887	Sterimol/B1: 3.32808	Sterimol/B2: 3.85847	Sterimol/B3: 4.07107
Sterimol/B4: 7.49737	Sterimol/L: 15.1156

Surface and Volume Properties
Accessible surface: 573.662	Positive charged surface: 368.94	Negative charged surface: 204.722	Volume: 313.875
Hydrophobic surface: 425.141	Hydrophilic surface: 148.521

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.