MMsINC Database Search


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

MMsINC code: MMs00181039

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O1c2cc(ccc2OC1)\C=N\c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H17N3O2/c1-2-6-16(7-3-1)14-25-19-9-5-4-8-18(19)24-22(25)23-13-17-10-11-20-21(12-17)27-15-26-20/h1-13H,14-15H2/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2057 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.94807	SlogP: 4.8303	Reactive groups: 0

Topological Properties
Globularity: 0.0533054	Sterimol/B1: 2.18978	Sterimol/B2: 2.29539	Sterimol/B3: 4.93079
Sterimol/B4: 9.73406	Sterimol/L: 17.5571

Surface and Volume Properties
Accessible surface: 613.48	Positive charged surface: 367.056	Negative charged surface: 246.423	Volume: 343.25
Hydrophobic surface: 501.712	Hydrophilic surface: 111.768

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.