MMsINC Database Search


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MMsINC code: MMs00730305

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

o1cccc1C(=O)Nc1cc(ccc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H21N3O5/c1-2-26-19(25)22-10-8-21(9-11-22)18(24)14-5-3-6-15(13-14)20-17(23)16-7-4-12-27-16/h3-7,12-13H,2,8-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9947 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.76603	SlogP: 2.4462	Reactive groups: 0

Topological Properties
Globularity: 0.0593662	Sterimol/B1: 2.2644	Sterimol/B2: 2.5367	Sterimol/B3: 4.36029
Sterimol/B4: 10.3354	Sterimol/L: 16.1319

Surface and Volume Properties
Accessible surface: 646.866	Positive charged surface: 420.699	Negative charged surface: 226.166	Volume: 343.875
Hydrophobic surface: 503.324	Hydrophilic surface: 143.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.