MMsINC Database Search


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

MMsINC code: MMs00184859

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(CC)c1ccc(Nc2nc(nc(Nc3ccc(OCC)cc3)c2)C)cc1

InChI:

InChI=1/C21H24N4O2/c1-4-26-18-10-6-16(7-11-18)24-20-14-21(23-15(3)22-20)25-17-8-12-19(13-9-17)27-5-2/h6-14H,4-5H2,1-3H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.472 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.89837	SlogP: 5.06962	Reactive groups: 0

Topological Properties
Globularity: 0.0175037	Sterimol/B1: 2.56557	Sterimol/B2: 3.03942	Sterimol/B3: 3.17644
Sterimol/B4: 7.28051	Sterimol/L: 21.5947

Surface and Volume Properties
Accessible surface: 689.226	Positive charged surface: 469.039	Negative charged surface: 220.187	Volume: 366
Hydrophobic surface: 559.779	Hydrophilic surface: 129.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.