MMsINC Database Search


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

MMsINC code: MMs03413162

Type: Neutral
Formula: C₂₀H₂₆N₆O₂

SMILES:

O(CC)c1ccc(OCC)cc1N(Cc1cnc2nc(nc(N)c2c1C)N)C

InChI:

InChI=1/C20H26N6O2/c1-5-27-14-7-8-16(28-6-2)15(9-14)26(4)11-13-10-23-19-17(12(13)3)18(21)24-20(22)25-19/h7-10H,5-6,11H2,1-4H3,(H4,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.025 kcal/mol

Physical Properties
Molecular Weight: 382.468 g/mol	logS: -5.39251	SlogP: 3.19782	Reactive groups: 0

Topological Properties
Globularity: 0.0519071	Sterimol/B1: 2.57656	Sterimol/B2: 2.92734	Sterimol/B3: 4.97041
Sterimol/B4: 9.05572	Sterimol/L: 19.5204

Surface and Volume Properties
Accessible surface: 648.62	Positive charged surface: 484.515	Negative charged surface: 159.165	Volume: 370.875
Hydrophobic surface: 397.751	Hydrophilic surface: 250.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.