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MMsINC code: MMs01799288

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O\1c2c(ccc(O)c2CN2CCCCCC2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C21H22N2O3/c24-18-8-7-16-20(25)19(12-15-6-5-9-22-13-15)26-21(16)17(18)14-23-10-3-1-2-4-11-23/h5-9,12-13,24H,1-4,10-11,14H2/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.897 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.75577	SlogP: 4.0458	Reactive groups: 1

Topological Properties
Globularity: 0.0801312	Sterimol/B1: 3.54292	Sterimol/B2: 4.23604	Sterimol/B3: 4.73098
Sterimol/B4: 6.0024	Sterimol/L: 16.879

Surface and Volume Properties
Accessible surface: 586.45	Positive charged surface: 428.651	Negative charged surface: 157.799	Volume: 336.25
Hydrophobic surface: 502.528	Hydrophilic surface: 83.922

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

MMs01799289
IBS-ZINC02197339