MMsINC Database Search


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MMsINC code: MMs00334049

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)ccc1N1CCN(CC1)C(=O)CC

InChI:

InChI=1/C22H26ClN3O3/c1-3-21(27)26-13-11-25(12-14-26)20-10-7-17(15-19(20)23)24-22(28)16-5-8-18(9-6-16)29-4-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.629 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.81871	SlogP: 4.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0260427	Sterimol/B1: 2.45105	Sterimol/B2: 2.52704	Sterimol/B3: 5.02532
Sterimol/B4: 6.29061	Sterimol/L: 23.8528

Surface and Volume Properties
Accessible surface: 723.056	Positive charged surface: 464.678	Negative charged surface: 258.378	Volume: 395.75
Hydrophobic surface: 591.548	Hydrophilic surface: 131.508

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: no related molecules available.