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MMsINC code: MMs03884026

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃

SMILES:

Clc1cc(cc(OCC)c1OCC(=O)N)CNCc1ncccc1

InChI:

InChI=1/C17H20ClN3O3/c1-2-23-15-8-12(7-14(18)17(15)24-11-16(19)22)9-20-10-13-5-3-4-6-21-13/h3-8,20H,2,9-11H2,1H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2676 kcal/mol

Physical Properties
Molecular Weight: 349.818 g/mol	logS: -3.22888	SlogP: 2.8204	Reactive groups: 0

Topological Properties
Globularity: 0.0658682	Sterimol/B1: 2.43119	Sterimol/B2: 3.9133	Sterimol/B3: 3.94918
Sterimol/B4: 9.47783	Sterimol/L: 18.262

Surface and Volume Properties
Accessible surface: 648.118	Positive charged surface: 421.733	Negative charged surface: 226.385	Volume: 325.5
Hydrophobic surface: 465.818	Hydrophilic surface: 182.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03884027
PUBCHEM-ZINC06870221