MMsINC Database Search


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

MMsINC code: MMs02332362

Type: Neutral
Formula: C₂₆H₁₈N₄O₂

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1ccc(cc1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C26H18N4O2/c31-25(29-23-9-1-7-21-19(23)5-3-15-27-21)17-11-13-18(14-12-17)26(32)30-24-10-2-8-22-20(24)6-4-16-28-22/h1-16H,(H,29,31)(H,30,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.704 kcal/mol

Physical Properties
Molecular Weight: 418.456 g/mol	logS: -6.50194	SlogP: 5.2876	Reactive groups: 0

Topological Properties
Globularity: 0.0232402	Sterimol/B1: 2.2063	Sterimol/B2: 3.74207	Sterimol/B3: 4.45816
Sterimol/B4: 6.59081	Sterimol/L: 20.5022

Surface and Volume Properties
Accessible surface: 682.962	Positive charged surface: 385.939	Negative charged surface: 286.623	Volume: 393.375
Hydrophobic surface: 576.968	Hydrophilic surface: 105.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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.