MMsINC Database Search


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

MMsINC code: MMs02008265

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)CCC1CCCCC1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H26N4O2/c1-28-20-10-9-17(19-15-26-13-5-12-23-22(26)25-19)14-18(20)24-21(27)11-8-16-6-3-2-4-7-16/h5,9-10,12-16H,2-4,6-8,11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9345 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -6.90916	SlogP: 5.0443	Reactive groups: 0

Topological Properties
Globularity: 0.0289714	Sterimol/B1: 2.33275	Sterimol/B2: 3.50609	Sterimol/B3: 3.89177
Sterimol/B4: 12.6919	Sterimol/L: 18.9454

Surface and Volume Properties
Accessible surface: 680.661	Positive charged surface: 498.289	Negative charged surface: 182.372	Volume: 376.875
Hydrophobic surface: 545.104	Hydrophilic surface: 135.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.