MMsINC Database Search


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

MMsINC code: MMs00707673

Type: Neutral
Formula: C₂₀H₂₄N₈O

SMILES:

O(C)c1ccc(Nc2nc(nc(n2)N)CN2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C20H24N8O/c1-29-16-7-5-15(6-8-16)23-20-25-17(24-19(21)26-20)14-27-10-12-28(13-11-27)18-4-2-3-9-22-18/h2-9H,10-14H2,1H3,(H3,21,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8607 kcal/mol

Physical Properties
Molecular Weight: 392.467 g/mol	logS: -3.67224	SlogP: 2.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0800026	Sterimol/B1: 3.28463	Sterimol/B2: 3.98572	Sterimol/B3: 5.30563
Sterimol/B4: 5.42273	Sterimol/L: 21.0877

Surface and Volume Properties
Accessible surface: 696.238	Positive charged surface: 537.127	Negative charged surface: 159.111	Volume: 373.5
Hydrophobic surface: 520.844	Hydrophilic surface: 175.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00707674
CHEMBRIDGE-ZINC02340677