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MMsINC code: MMs01156913

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₃

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)N1CCOCC1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H20ClN3O3/c1-27-16-8-6-15(7-9-16)25-20(21(26)24-10-12-28-13-11-24)14-19(23-25)17-4-2-3-5-18(17)22/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.7 kcal/mol

Physical Properties
Molecular Weight: 397.862 g/mol	logS: -5.20318	SlogP: 3.6737	Reactive groups: 0

Topological Properties
Globularity: 0.0522336	Sterimol/B1: 2.77833	Sterimol/B2: 3.68921	Sterimol/B3: 4.03059
Sterimol/B4: 9.34844	Sterimol/L: 17.2516

Surface and Volume Properties
Accessible surface: 634.788	Positive charged surface: 408.972	Negative charged surface: 225.815	Volume: 363.625
Hydrophobic surface: 576.848	Hydrophilic surface: 57.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.