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MMsINC code: MMs02090576

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCCCO)CC

InChI:

InChI=1/C19H22N2O5/c1-3-26-19(25)14-12(2)21-16(15(14)13-8-5-4-6-9-13)17(23)18(24)20-10-7-11-22/h4-6,8-9,21-22H,3,7,10-11H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2272 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.90644	SlogP: 1.84812	Reactive groups: 0

Topological Properties
Globularity: 0.0484549	Sterimol/B1: 2.11052	Sterimol/B2: 4.83105	Sterimol/B3: 5.14424
Sterimol/B4: 7.59961	Sterimol/L: 19.8025

Surface and Volume Properties
Accessible surface: 648.79	Positive charged surface: 435.634	Negative charged surface: 213.157	Volume: 344.5
Hydrophobic surface: 454.176	Hydrophilic surface: 194.614

Pharmacophoric Properties
Hydrogen bond donors: 3	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.