MMsINC Database Search


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MMsINC code: MMs01689393

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(c1ccccc1NC(=O)c1ccc(-n2nccc2)cc1)c1ccccc1

InChI:

InChI=1/C22H17N3O2/c26-22(17-11-13-18(14-12-17)25-16-6-15-23-25)24-20-9-4-5-10-21(20)27-19-7-2-1-3-8-19/h1-16H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.565 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.29149	SlogP: 4.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0311224	Sterimol/B1: 2.10201	Sterimol/B2: 3.4725	Sterimol/B3: 3.60689
Sterimol/B4: 9.01535	Sterimol/L: 18.8335

Surface and Volume Properties
Accessible surface: 627.334	Positive charged surface: 348.788	Negative charged surface: 278.546	Volume: 344.25
Hydrophobic surface: 558.301	Hydrophilic surface: 69.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.