MMsINC Database Search


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

MMsINC code: MMs00500008

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H19N3O2/c1-14-6-8-15(9-7-14)18(23)21-10-12-22(13-11-21)19-20-16-4-2-3-5-17(16)24-19/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.635 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.00128	SlogP: 3.09862	Reactive groups: 0

Topological Properties
Globularity: 0.0657733	Sterimol/B1: 2.43008	Sterimol/B2: 3.42722	Sterimol/B3: 4.19879
Sterimol/B4: 7.18136	Sterimol/L: 17.7646

Surface and Volume Properties
Accessible surface: 583.113	Positive charged surface: 377.716	Negative charged surface: 205.398	Volume: 312.125
Hydrophobic surface: 500.072	Hydrophilic surface: 83.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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.