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MMsINC code: MMs00393038

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)C(=O)c2occc2)ccc1C

InChI:

InChI=1/C18H20ClN3O3/c1-13-4-5-14(11-15(13)19)20-17(23)12-21-6-8-22(9-7-21)18(24)16-3-2-10-25-16/h2-5,10-11H,6-9,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.413 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -4.11451	SlogP: 2.63792	Reactive groups: 0

Topological Properties
Globularity: 0.0431124	Sterimol/B1: 2.82689	Sterimol/B2: 3.07455	Sterimol/B3: 4.61002
Sterimol/B4: 4.97412	Sterimol/L: 20.2079

Surface and Volume Properties
Accessible surface: 616.705	Positive charged surface: 375.724	Negative charged surface: 240.981	Volume: 332.5
Hydrophobic surface: 542.293	Hydrophilic surface: 74.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00393039
ASINEX-ZINC04882260