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MMsINC code: MMs02869978

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)N\N=C\c2ccccc2OCCCC)cc1

InChI:

InChI=1/C19H21ClN2O3/c1-2-3-12-24-18-7-5-4-6-15(18)13-21-22-19(23)14-25-17-10-8-16(20)9-11-17/h4-11,13H,2-3,12,14H2,1H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.024 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.44384	SlogP: 4.048	Reactive groups: 0

Topological Properties
Globularity: 0.00874138	Sterimol/B1: 2.37844	Sterimol/B2: 2.37939	Sterimol/B3: 2.49176
Sterimol/B4: 10.6976	Sterimol/L: 19.9194

Surface and Volume Properties
Accessible surface: 662.875	Positive charged surface: 403.06	Negative charged surface: 259.816	Volume: 348.25
Hydrophobic surface: 561.94	Hydrophilic surface: 100.935

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: no related molecules available.