MMsINC Database Search


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MMsINC code: MMs01519452

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

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

InChI:

InChI=1/C16H20ClN3O3/c1-4-10(2)18-13(21)9-20-14(22)16(3,19-15(20)23)11-7-5-6-8-12(11)17/h5-8,10H,4,9H2,1-3H3,(H,18,21)(H,19,23)/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0553 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -3.89265	SlogP: 2.3332	Reactive groups: 0

Topological Properties
Globularity: 0.160372	Sterimol/B1: 2.95173	Sterimol/B2: 4.54347	Sterimol/B3: 5.33749
Sterimol/B4: 5.81904	Sterimol/L: 13.435

Surface and Volume Properties
Accessible surface: 567.009	Positive charged surface: 337.357	Negative charged surface: 229.651	Volume: 310.125
Hydrophobic surface: 400.364	Hydrophilic surface: 166.645

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.