MMsINC Database Search


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

MMsINC code: MMs01511259

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCCC)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8357 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.762	SlogP: 3.6791	Reactive groups: 0

Topological Properties
Globularity: 0.029668	Sterimol/B1: 2.80824	Sterimol/B2: 2.83265	Sterimol/B3: 3.04466
Sterimol/B4: 10.4464	Sterimol/L: 15.7774

Surface and Volume Properties
Accessible surface: 590.148	Positive charged surface: 350.595	Negative charged surface: 239.554	Volume: 311.875
Hydrophobic surface: 514.745	Hydrophilic surface: 75.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.