MMsINC Database Search


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

MMsINC code: MMs03110126

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccccc1CNc1ncncc1-c1ccccc1C

InChI:

InChI=1/C19H19N3O/c1-14-7-3-5-9-16(14)17-12-20-13-22-19(17)21-11-15-8-4-6-10-18(15)23-2/h3-10,12-13H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0747 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.11404	SlogP: 4.33912	Reactive groups: 0

Topological Properties
Globularity: 0.337405	Sterimol/B1: 2.40122	Sterimol/B2: 5.59501	Sterimol/B3: 6.43296
Sterimol/B4: 7.48622	Sterimol/L: 12.8453

Surface and Volume Properties
Accessible surface: 563.359	Positive charged surface: 387.952	Negative charged surface: 173.494	Volume: 311.375
Hydrophobic surface: 495.547	Hydrophilic surface: 67.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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.