MMsINC Database Search


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

MMsINC code: MMs03107784

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncnc2c1cc(cc2)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C25H26N4O2/c1-29(2)20-9-5-17(6-10-20)18-8-12-23-22(13-18)25(28-16-27-23)26-15-19-7-11-21(30-3)14-24(19)31-4/h5-14,16H,15H2,1-4H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.168 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -6.46459	SlogP: 5.2585	Reactive groups: 0

Topological Properties
Globularity: 0.0927755	Sterimol/B1: 3.88137	Sterimol/B2: 4.34585	Sterimol/B3: 5.58464
Sterimol/B4: 10.0929	Sterimol/L: 16.7915

Surface and Volume Properties
Accessible surface: 741.862	Positive charged surface: 543.079	Negative charged surface: 182.177	Volume: 414.625
Hydrophobic surface: 652.087	Hydrophilic surface: 89.775

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.