MMsINC Database Search


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

MMsINC code: MMs00836583

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C22H17N3O/c1-15(26)23-18-11-7-10-17(14-18)21-19-12-5-6-13-20(19)24-22(25-21)16-8-3-2-4-9-16/h2-14H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.707 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -7.42471	SlogP: 4.9222	Reactive groups: 0

Topological Properties
Globularity: 0.0622694	Sterimol/B1: 2.55639	Sterimol/B2: 3.25417	Sterimol/B3: 4.74907
Sterimol/B4: 10.094	Sterimol/L: 14.6822

Surface and Volume Properties
Accessible surface: 606.608	Positive charged surface: 329.406	Negative charged surface: 263.656	Volume: 332.75
Hydrophobic surface: 531.086	Hydrophilic surface: 75.522

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.