MMsINC Database Search


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MMsINC code: MMs01521006

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(CC)CC)C1=O)C

InChI:

InChI=1/C17H22ClN3O3/c1-4-13(5-2)19-14(22)10-21-15(23)17(3,20-16(21)24)11-6-8-12(18)9-7-11/h6-9,13H,4-5,10H2,1-3H3,(H,19,22)(H,20,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2668 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.09442	SlogP: 2.7233	Reactive groups: 0

Topological Properties
Globularity: 0.0667533	Sterimol/B1: 2.46642	Sterimol/B2: 3.75723	Sterimol/B3: 4.07788
Sterimol/B4: 7.06518	Sterimol/L: 17.5105

Surface and Volume Properties
Accessible surface: 594.597	Positive charged surface: 345.516	Negative charged surface: 249.081	Volume: 326.25
Hydrophobic surface: 434.07	Hydrophilic surface: 160.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.