MMsINC Database Search


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MMsINC code: MMs01547226

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(CC(=O)Nc1cc(OCC)c(OCC)cc1)c1ccccc1C(=O)N

InChI:

InChI=1/C19H22N2O5/c1-3-24-16-10-9-13(11-17(16)25-4-2)21-18(22)12-26-15-8-6-5-7-14(15)19(20)23/h5-11H,3-4,12H2,1-2H3,(H2,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.276 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -4.43899	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.02451	Sterimol/B1: 2.5567	Sterimol/B2: 2.74469	Sterimol/B3: 3.51231
Sterimol/B4: 9.17826	Sterimol/L: 18.6161

Surface and Volume Properties
Accessible surface: 659.341	Positive charged surface: 448.934	Negative charged surface: 210.407	Volume: 342.25
Hydrophobic surface: 463.627	Hydrophilic surface: 195.714

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.