MMsINC Database Search


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

MMsINC code: MMs01205785

Type: Neutral
Formula: C₂₄H₂₈N₄O₂

SMILES:

O1CCN(CC1)C(=O)CCN(CCC)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H28N4O2/c1-2-13-28(14-12-22(29)27-15-17-30-18-16-27)24-20-10-6-7-11-21(20)25-23(26-24)19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.894 kcal/mol

Physical Properties
Molecular Weight: 404.514 g/mol	logS: -5.82771	SlogP: 3.7621	Reactive groups: 0

Topological Properties
Globularity: 0.165865	Sterimol/B1: 1.97084	Sterimol/B2: 4.54056	Sterimol/B3: 7.84875
Sterimol/B4: 8.70889	Sterimol/L: 17.2135

Surface and Volume Properties
Accessible surface: 711.945	Positive charged surface: 487.963	Negative charged surface: 215.874	Volume: 405.375
Hydrophobic surface: 620.543	Hydrophilic surface: 91.402

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.