MMsINC Database Search


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

MMsINC code: MMs01377058

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O=C(N1CCC(=CC1)c1ccccc1)c1ccc(Nc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C26H22N4O/c31-26(30-16-14-20(15-17-30)19-6-2-1-3-7-19)21-10-12-22(13-11-21)29-25-23-8-4-5-9-24(23)27-18-28-25/h1-14,18H,15-17H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.934 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -6.42021	SlogP: 5.3029	Reactive groups: 0

Topological Properties
Globularity: 0.0440036	Sterimol/B1: 2.89559	Sterimol/B2: 3.47203	Sterimol/B3: 4.86929
Sterimol/B4: 7.26274	Sterimol/L: 21.1824

Surface and Volume Properties
Accessible surface: 693.616	Positive charged surface: 426.371	Negative charged surface: 261.552	Volume: 399.625
Hydrophobic surface: 574.904	Hydrophilic surface: 118.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.