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MMsINC code: MMs01935164

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C)c1cc2c([nH]cc2C(=O)CN2CCC(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C19H24N2O4/c1-3-25-19(23)13-6-8-21(9-7-13)12-18(22)16-11-20-17-5-4-14(24-2)10-15(16)17/h4-5,10-11,13,20H,3,6-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1475 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.9722	SlogP: 2.6343	Reactive groups: 0

Topological Properties
Globularity: 0.0257317	Sterimol/B1: 2.44755	Sterimol/B2: 3.31537	Sterimol/B3: 4.20396
Sterimol/B4: 7.49657	Sterimol/L: 18.6264

Surface and Volume Properties
Accessible surface: 631.453	Positive charged surface: 459.108	Negative charged surface: 167.222	Volume: 336
Hydrophobic surface: 495.13	Hydrophilic surface: 136.323

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

MMs01935165
IBS-ZINC05253107