MMsINC Database Search


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MMsINC code: MMs01407549

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)C)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C19H22N2O5/c1-12-6-8-13(9-7-12)20-16(22)11-26-17(23)10-21-18(24)14-4-2-3-5-15(14)19(21)25/h6-9,14-15H,2-5,10-11H2,1H3,(H,20,22)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5088 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.16757	SlogP: 1.65192	Reactive groups: 1

Topological Properties
Globularity: 0.029946	Sterimol/B1: 2.89889	Sterimol/B2: 3.28962	Sterimol/B3: 4.15759
Sterimol/B4: 4.92524	Sterimol/L: 20.7306

Surface and Volume Properties
Accessible surface: 638.638	Positive charged surface: 417.87	Negative charged surface: 220.768	Volume: 333.875
Hydrophobic surface: 486.717	Hydrophilic surface: 151.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.