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MMsINC code: MMs01917360

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1c2c(cc(CN(CC)CC)c(O)c2C)-c2c(cccc2)C1=O

InChI:

InChI=1/C19H21NO3/c1-4-20(5-2)11-13-10-16-14-8-6-7-9-15(14)19(22)23-18(16)12(3)17(13)21/h6-10,21H,4-5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3629 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.01595	SlogP: 4.00842	Reactive groups: 0

Topological Properties
Globularity: 0.0883156	Sterimol/B1: 2.11538	Sterimol/B2: 3.11617	Sterimol/B3: 5.29255
Sterimol/B4: 7.69037	Sterimol/L: 15.1929

Surface and Volume Properties
Accessible surface: 554.755	Positive charged surface: 348.98	Negative charged surface: 195.603	Volume: 307.25
Hydrophobic surface: 427.13	Hydrophilic surface: 127.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01917361
IBS-ZINC05047126