MMsINC Database Search


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MMsINC code: MMs01458152

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(Cc2ccccc2OCC)C1=O)C

InChI:

InChI=1/C19H19ClN2O3/c1-3-25-16-11-7-4-8-13(16)12-22-17(23)19(2,21-18(22)24)14-9-5-6-10-15(14)20/h4-11H,3,12H2,1-2H3,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4473 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -5.00938	SlogP: 4.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0936163	Sterimol/B1: 2.09186	Sterimol/B2: 3.70198	Sterimol/B3: 4.37468
Sterimol/B4: 8.92814	Sterimol/L: 14.9591

Surface and Volume Properties
Accessible surface: 568.547	Positive charged surface: 334.149	Negative charged surface: 234.398	Volume: 329.375
Hydrophobic surface: 473.366	Hydrophilic surface: 95.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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.