MMsINC Database Search


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MMsINC code: MMs02756330

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1cccc(C)c1C)c1ncccc1

InChI:

InChI=1/C22H17N3O3/c1-13-6-5-7-18(14(13)2)24-20(26)15-9-10-16-17(12-15)22(28)25(21(16)27)19-8-3-4-11-23-19/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.034 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.41609	SlogP: 3.75134	Reactive groups: 0

Topological Properties
Globularity: 0.00874875	Sterimol/B1: 2.25235	Sterimol/B2: 3.12513	Sterimol/B3: 3.82371
Sterimol/B4: 5.43886	Sterimol/L: 20.8422

Surface and Volume Properties
Accessible surface: 620.631	Positive charged surface: 355.225	Negative charged surface: 265.406	Volume: 344.625
Hydrophobic surface: 499.35	Hydrophilic surface: 121.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.