MMsINC Database Search


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

MMsINC code: MMs02090288

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

OCCN(Cc1ccccc1)C(=O)Nc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O2/c22-11-10-21(13-14-6-2-1-3-7-14)18(23)20-17-12-19-16-9-5-4-8-15(16)17/h1-9,12,19,22H,10-11,13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.347 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.17746	SlogP: 3.4607	Reactive groups: 0

Topological Properties
Globularity: 0.0985364	Sterimol/B1: 2.32986	Sterimol/B2: 3.0837	Sterimol/B3: 4.93827
Sterimol/B4: 7.67796	Sterimol/L: 15.7489

Surface and Volume Properties
Accessible surface: 561.029	Positive charged surface: 353.551	Negative charged surface: 201.306	Volume: 306.75
Hydrophobic surface: 454.736	Hydrophilic surface: 106.293

Pharmacophoric Properties
Hydrogen bond donors: 3	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.