MMsINC Database Search


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MMsINC code: MMs00291043

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccccc1N=Nc1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H18N4O/c1-27-19-15-9-8-14-18(19)25-26-22-23-20(16-10-4-2-5-11-16)21(24-22)17-12-6-3-7-13-17/h2-15H,1H3,(H,23,24)/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.588 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -7.32438	SlogP: 6.1677	Reactive groups: 0

Topological Properties
Globularity: 0.0265808	Sterimol/B1: 2.85516	Sterimol/B2: 3.41659	Sterimol/B3: 3.67686
Sterimol/B4: 7.79654	Sterimol/L: 17.4516

Surface and Volume Properties
Accessible surface: 652.366	Positive charged surface: 402.722	Negative charged surface: 249.643	Volume: 349.875
Hydrophobic surface: 593.467	Hydrophilic surface: 58.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.