MMsINC Database Search


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

MMsINC code: MMs01235966

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccccc1C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C22H19N3O2/c1-15-6-5-13-25-14-19(24-21(15)25)16-9-11-17(12-10-16)23-22(26)18-7-3-4-8-20(18)27-2/h3-14H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.019 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.04822	SlogP: 4.6986	Reactive groups: 0

Topological Properties
Globularity: 0.0135071	Sterimol/B1: 2.41744	Sterimol/B2: 2.61875	Sterimol/B3: 3.64426
Sterimol/B4: 7.09621	Sterimol/L: 20.0785

Surface and Volume Properties
Accessible surface: 646.126	Positive charged surface: 390.485	Negative charged surface: 255.641	Volume: 348.875
Hydrophobic surface: 586.807	Hydrophilic surface: 59.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.