MMsINC Database Search


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MMsINC code: MMs00381938

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(N=Nc2[nH]c(c(n2)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H18N4O/c1-27-19-14-12-18(13-15-19)25-26-22-23-20(16-8-4-2-5-9-16)21(24-22)17-10-6-3-7-11-17/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)=94.2293 kcal/mol

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

Topological Properties
Globularity: 0.0218649	Sterimol/B1: 3.15329	Sterimol/B2: 3.19757	Sterimol/B3: 4.88748
Sterimol/B4: 6.99934	Sterimol/L: 18.8576

Surface and Volume Properties
Accessible surface: 652.081	Positive charged surface: 401.699	Negative charged surface: 250.382	Volume: 349.75
Hydrophobic surface: 591.312	Hydrophilic surface: 60.769

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.