MMsINC Database Search


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

MMsINC code: MMs02610559

Type: Neutral
Formula: C₂₆H₁₉N₅O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2ccncc2)cc1)c1ccccc1

InChI:

InChI=1/C26H19N5O/c1-2-6-21(7-3-1)32-22-11-9-20(10-12-22)29-25-18-24(23-8-4-5-15-28-23)30-26(31-25)19-13-16-27-17-14-19/h1-18H,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.274 kcal/mol

Physical Properties
Molecular Weight: 417.472 g/mol	logS: -6.53539	SlogP: 6.1365	Reactive groups: 0

Topological Properties
Globularity: 0.0352106	Sterimol/B1: 2.58803	Sterimol/B2: 5.19701	Sterimol/B3: 6.11243
Sterimol/B4: 6.12238	Sterimol/L: 20.4077

Surface and Volume Properties
Accessible surface: 706.291	Positive charged surface: 439.067	Negative charged surface: 261.896	Volume: 404.75
Hydrophobic surface: 624.294	Hydrophilic surface: 81.997

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.