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MMsINC code: MMs00285865

Type: Neutral
Formula: C₁₇H₂₄ClN₃O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C17H24ClN3O3/c18-15-4-2-14(3-5-15)6-8-20-17(23)16(22)19-7-1-9-21-10-12-24-13-11-21/h2-5H,1,6-13H2,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8267 kcal/mol

Physical Properties
Molecular Weight: 353.85 g/mol	logS: -2.89048	SlogP: 0.83717	Reactive groups: 0

Topological Properties
Globularity: 0.0250141	Sterimol/B1: 2.74234	Sterimol/B2: 3.2281	Sterimol/B3: 4.54037
Sterimol/B4: 4.9191	Sterimol/L: 22.9786

Surface and Volume Properties
Accessible surface: 656.039	Positive charged surface: 446.871	Negative charged surface: 209.168	Volume: 336.5
Hydrophobic surface: 536.001	Hydrophilic surface: 120.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00285866
ASINEX-ZINC03096101