MMsINC Database Search


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

MMsINC code: MMs01968976

Type: Neutral
Formula: C₂₂H₂₄N₆O₂

SMILES:

O(C(=O)c1c(nn(c1N)-c1ncnc2n(Cc3ccccc3)c(C)c(c12)C)C)CC

InChI:

InChI=1/C22H24N6O2/c1-5-30-22(29)18-14(3)26-28(19(18)23)21-17-13(2)15(4)27(20(17)24-12-25-21)11-16-9-7-6-8-10-16/h6-10,12H,5,11,23H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.187 kcal/mol

Physical Properties
Molecular Weight: 404.474 g/mol	logS: -5.47011	SlogP: 3.61586	Reactive groups: 0

Topological Properties
Globularity: 0.0729584	Sterimol/B1: 3.64773	Sterimol/B2: 4.49321	Sterimol/B3: 4.51736
Sterimol/B4: 5.70554	Sterimol/L: 19.5113

Surface and Volume Properties
Accessible surface: 691.309	Positive charged surface: 440.817	Negative charged surface: 245.368	Volume: 393.125
Hydrophobic surface: 518.25	Hydrophilic surface: 173.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.