MMsINC Database Search


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MMsINC code: MMs02530038

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(N2CCN(CC2)C(=O)c2occc2)cc1

InChI:

InChI=1/C23H22ClN3O3/c24-18-5-3-17(4-6-18)16-22(28)25-19-7-9-20(10-8-19)26-11-13-27(14-12-26)23(29)21-2-1-15-30-21/h1-10,15H,11-14,16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.45 kcal/mol

Physical Properties
Molecular Weight: 423.9 g/mol	logS: -5.81293	SlogP: 4.07657	Reactive groups: 0

Topological Properties
Globularity: 0.0412686	Sterimol/B1: 3.15308	Sterimol/B2: 3.21197	Sterimol/B3: 4.21841
Sterimol/B4: 7.79881	Sterimol/L: 20.1644

Surface and Volume Properties
Accessible surface: 701.51	Positive charged surface: 404.174	Negative charged surface: 297.336	Volume: 390.625
Hydrophobic surface: 616.263	Hydrophilic surface: 85.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.