MMsINC Database Search


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MMsINC code: MMs01289669

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)NCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H17ClN2O2/c1-12(13-7-3-2-4-8-13)20-16(21)11-19-17(22)14-9-5-6-10-15(14)18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1024 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.53298	SlogP: 3.0427	Reactive groups: 0

Topological Properties
Globularity: 0.0391727	Sterimol/B1: 2.18654	Sterimol/B2: 2.59475	Sterimol/B3: 5.25783
Sterimol/B4: 6.47415	Sterimol/L: 18.2318

Surface and Volume Properties
Accessible surface: 581.547	Positive charged surface: 307.893	Negative charged surface: 273.654	Volume: 297.75
Hydrophobic surface: 484.946	Hydrophilic surface: 96.601

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