MMsINC Database Search


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

MMsINC code: MMs01856309

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1CC(C)C)cccc3

InChI:

InChI=1/C22H24N4O3/c1-13(2)12-26-21(14-10-17(27-3)19(29-5)18(11-14)28-4)25-20-22(26)24-16-9-7-6-8-15(16)23-20/h6-11,13H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.306 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -7.03946	SlogP: 4.5947	Reactive groups: 0

Topological Properties
Globularity: 0.0395156	Sterimol/B1: 2.39889	Sterimol/B2: 4.10873	Sterimol/B3: 4.56255
Sterimol/B4: 8.68329	Sterimol/L: 18.1015

Surface and Volume Properties
Accessible surface: 639.476	Positive charged surface: 472.969	Negative charged surface: 166.507	Volume: 372.75
Hydrophobic surface: 526.867	Hydrophilic surface: 112.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.