MMsINC Database Search


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

MMsINC code: MMs01175910

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.953 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.40061	SlogP: 3.142	Reactive groups: 0

Topological Properties
Globularity: 0.0550742	Sterimol/B1: 3.57739	Sterimol/B2: 3.57778	Sterimol/B3: 4.43637
Sterimol/B4: 7.58759	Sterimol/L: 15.6661

Surface and Volume Properties
Accessible surface: 570.268	Positive charged surface: 404.852	Negative charged surface: 155.734	Volume: 312.25
Hydrophobic surface: 512.104	Hydrophilic surface: 58.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.