MMsINC Database Search


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

MMsINC code: MMs00138269

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

O(C)c1ccccc1CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C17H19N3O/c1-3-20-15-10-6-5-9-14(15)19-17(20)18-12-13-8-4-7-11-16(13)21-2/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9524 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.24228	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.124503	Sterimol/B1: 2.33715	Sterimol/B2: 3.06051	Sterimol/B3: 5.10688
Sterimol/B4: 6.94673	Sterimol/L: 15.8183

Surface and Volume Properties
Accessible surface: 545.975	Positive charged surface: 368.687	Negative charged surface: 177.287	Volume: 288.125
Hydrophobic surface: 481.248	Hydrophilic surface: 64.727

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.