MMsINC Database Search


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

MMsINC code: MMs03653848

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C24H18N4O/c25-15-21-20(14-23(28-24(21)26)22-8-4-5-13-27-22)18-9-11-19(12-10-18)29-16-17-6-2-1-3-7-17/h1-14H,16H2,(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.551 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -5.86031	SlogP: 5.10988	Reactive groups: 0

Topological Properties
Globularity: 0.0221206	Sterimol/B1: 3.24688	Sterimol/B2: 3.32105	Sterimol/B3: 4.62926
Sterimol/B4: 7.08743	Sterimol/L: 21.0149

Surface and Volume Properties
Accessible surface: 682.997	Positive charged surface: 397.965	Negative charged surface: 281.478	Volume: 370
Hydrophobic surface: 523.621	Hydrophilic surface: 159.376

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.