MMsINC Database Search


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MMsINC code: MMs01116997

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O(C)c1ccc(N=Nc2cc(C(=O)Nc3ccccc3)c(O)c3c2cccc3)cc1

InChI:

InChI=1/C24H19N3O3/c1-30-18-13-11-17(12-14-18)26-27-22-15-21(23(28)20-10-6-5-9-19(20)22)24(29)25-16-7-3-2-4-8-16/h2-15,28H,1H3,(H,25,29)/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.926 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -6.81398	SlogP: 6.2217	Reactive groups: 0

Topological Properties
Globularity: 0.00965794	Sterimol/B1: 2.72201	Sterimol/B2: 2.79682	Sterimol/B3: 4.15989
Sterimol/B4: 10.198	Sterimol/L: 19.1593

Surface and Volume Properties
Accessible surface: 685.491	Positive charged surface: 396.742	Negative charged surface: 276.809	Volume: 377.125
Hydrophobic surface: 609.734	Hydrophilic surface: 75.757

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.