MMsINC Database Search


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

MMsINC code: MMs02178885

Type: Tautomer
Formula: C₂₄H₁₈N₄

SMILES:

n1c2c(cc(-c3ccccc3)c1N)cc1cc(-c3ccccc3)c(nc1c2)N

InChI:

InChI=1/C24H18N4/c25-23-19(15-7-3-1-4-8-15)12-17-11-18-13-20(16-9-5-2-6-10-16)24(26)28-22(18)14-21(17)27-23/h1-14H,(H2,25,27)(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.055 kcal/mol

Physical Properties
Molecular Weight: 362.436 g/mol	logS: -7.479	SlogP: 5.2814	Reactive groups: 0

Topological Properties
Globularity: 0.024244	Sterimol/B1: 2.64429	Sterimol/B2: 3.1132	Sterimol/B3: 3.24732
Sterimol/B4: 6.58008	Sterimol/L: 19.6699

Surface and Volume Properties
Accessible surface: 625.29	Positive charged surface: 356.574	Negative charged surface: 249.506	Volume: 354.875
Hydrophobic surface: 472.887	Hydrophilic surface: 152.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs02178884
MDPI-ZINC03845549