MMsINC Database Search


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

MMsINC code: MMs01917561

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCCC

InChI:

InChI=1/C22H22N4O2/c1-3-4-12-26-21-18(14-15-8-5-6-11-19(15)23-21)20(25-26)24-22(27)16-9-7-10-17(13-16)28-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.494 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.76304	SlogP: 4.9119	Reactive groups: 0

Topological Properties
Globularity: 0.0226826	Sterimol/B1: 2.11828	Sterimol/B2: 2.34501	Sterimol/B3: 4.36698
Sterimol/B4: 12.1021	Sterimol/L: 18.2137

Surface and Volume Properties
Accessible surface: 674.318	Positive charged surface: 441.67	Negative charged surface: 222.81	Volume: 366.625
Hydrophobic surface: 571.87	Hydrophilic surface: 102.448

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.