MMsINC Database Search


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

MMsINC code: MMs00286644

Type: Neutral
Formula: C₂₄H₂₀N₄

SMILES:

n1c(c2cc(ccc2nc1N\N=C\C=C\c1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C24H20N4/c1-18-14-15-22-21(17-18)23(20-12-6-3-7-13-20)27-24(26-22)28-25-16-8-11-19-9-4-2-5-10-19/h2-17H,1H3,(H,26,27,28)/b11-8+,25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.088 kcal/mol

Physical Properties
Molecular Weight: 364.452 g/mol	logS: -7.73311	SlogP: 5.71632	Reactive groups: 0

Topological Properties
Globularity: 0.00900851	Sterimol/B1: 2.4718	Sterimol/B2: 2.67995	Sterimol/B3: 3.19115
Sterimol/B4: 9.28682	Sterimol/L: 20.3601

Surface and Volume Properties
Accessible surface: 689.981	Positive charged surface: 389.573	Negative charged surface: 293.45	Volume: 370.25
Hydrophobic surface: 596.238	Hydrophilic surface: 93.743

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.