MMsINC Database Search


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

MMsINC code: MMs00644531

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(Nc1nc2c(n1C)cccc2)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C20H22N4O2/c1-20(2,3)18(26)21-14-10-6-5-9-13(14)17(25)23-19-22-15-11-7-8-12-16(15)24(19)4/h5-12H,1-4H3,(H,21,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0838 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -5.08508	SlogP: 4.1694	Reactive groups: 0

Topological Properties
Globularity: 0.0317045	Sterimol/B1: 2.57964	Sterimol/B2: 3.49607	Sterimol/B3: 4.13259
Sterimol/B4: 8.88906	Sterimol/L: 16.3354

Surface and Volume Properties
Accessible surface: 622.369	Positive charged surface: 395.331	Negative charged surface: 227.038	Volume: 343.75
Hydrophobic surface: 501.224	Hydrophilic surface: 121.145

Pharmacophoric Properties
Hydrogen bond donors: 2	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.