MMsINC Database Search


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

MMsINC code: MMs02850869

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O=C1N(C(N=C1Cc1ccccc1)=C)c1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H18N4O/c1-16-25-22(14-17-8-3-2-4-9-17)24(29)28(16)19-11-7-10-18(15-19)23-26-20-12-5-6-13-21(20)27-23/h2-13,15H,1,14H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.779 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -7.60841	SlogP: 4.73137	Reactive groups: 1

Topological Properties
Globularity: 0.0387975	Sterimol/B1: 2.13643	Sterimol/B2: 5.38368	Sterimol/B3: 5.98828
Sterimol/B4: 6.12587	Sterimol/L: 19.7135

Surface and Volume Properties
Accessible surface: 668.665	Positive charged surface: 376.919	Negative charged surface: 291.746	Volume: 368
Hydrophobic surface: 547.327	Hydrophilic surface: 121.338

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02850870
PUBCHEM-ZINC02014051