MMsINC Database Search


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MMsINC code: MMs01368939

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H21N3O5/c1-26-15-6-4-14(5-7-15)18(24)20-13-17(23)21-8-10-22(11-9-21)19(25)16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.976 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.38286	SlogP: 1.0026	Reactive groups: 0

Topological Properties
Globularity: 0.0120934	Sterimol/B1: 2.78219	Sterimol/B2: 2.84499	Sterimol/B3: 3.23349
Sterimol/B4: 6.38932	Sterimol/L: 21.7297

Surface and Volume Properties
Accessible surface: 649.678	Positive charged surface: 424.236	Negative charged surface: 225.442	Volume: 344.5
Hydrophobic surface: 524	Hydrophilic surface: 125.678

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.