MMsINC Database Search


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MMsINC code: MMs00513040

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1ccc(N2C(=O)C(N3CCC(CC3)c3oc4c(n3)cccc4)CC2=O)cc1

InChI:

InChI=1/C22H20ClN3O3/c23-15-5-7-16(8-6-15)26-20(27)13-18(22(26)28)25-11-9-14(10-12-25)21-24-17-3-1-2-4-19(17)29-21/h1-8,14,18H,9-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7123 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -5.24937	SlogP: 3.9927	Reactive groups: 0

Topological Properties
Globularity: 0.0483898	Sterimol/B1: 3.67791	Sterimol/B2: 4.00241	Sterimol/B3: 4.42615
Sterimol/B4: 5.81257	Sterimol/L: 20.5794

Surface and Volume Properties
Accessible surface: 674.345	Positive charged surface: 375.222	Negative charged surface: 299.123	Volume: 369.25
Hydrophobic surface: 572.51	Hydrophilic surface: 101.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.