MMsINC Database Search


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MMsINC code: MMs01519444

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)NC(C(C)C)C)C1=O)C

InChI:

InChI=1/C17H22ClN3O3/c1-10(2)11(3)19-14(22)9-21-15(23)17(4,20-16(21)24)12-7-5-6-8-13(12)18/h5-8,10-11H,9H2,1-4H3,(H,19,22)(H,20,24)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7779 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.09442	SlogP: 2.5792	Reactive groups: 0

Topological Properties
Globularity: 0.102442	Sterimol/B1: 3.76977	Sterimol/B2: 4.23378	Sterimol/B3: 4.55605
Sterimol/B4: 6.23177	Sterimol/L: 14.5087

Surface and Volume Properties
Accessible surface: 583.183	Positive charged surface: 343.644	Negative charged surface: 239.539	Volume: 324
Hydrophobic surface: 402.21	Hydrophilic surface: 180.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.