MMsINC Database Search


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MMsINC code: MMs02756308

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O=C1N(c2cccc(C)c2C)C(=O)c2c1cc(cc2)C(=O)Nc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.088 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.10483	SlogP: 3.75134	Reactive groups: 0

Topological Properties
Globularity: 0.0448246	Sterimol/B1: 2.83255	Sterimol/B2: 2.89384	Sterimol/B3: 4.53163
Sterimol/B4: 5.3475	Sterimol/L: 19.9007

Surface and Volume Properties
Accessible surface: 622.695	Positive charged surface: 358.197	Negative charged surface: 264.498	Volume: 346.625
Hydrophobic surface: 502.424	Hydrophilic surface: 120.271

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.