MMsINC Database Search


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MMsINC code: MMs00627728

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C19H19ClN2O2/c1-13(2)21-19(24)15-8-4-6-10-17(15)22-18(23)12-11-14-7-3-5-9-16(14)20/h3-13H,1-2H3,(H,21,24)(H,22,23)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6263 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -5.39553	SlogP: 4.1301	Reactive groups: 0

Topological Properties
Globularity: 0.0351854	Sterimol/B1: 2.47038	Sterimol/B2: 2.91224	Sterimol/B3: 4.40911
Sterimol/B4: 8.88524	Sterimol/L: 17.1521

Surface and Volume Properties
Accessible surface: 625.363	Positive charged surface: 328.017	Negative charged surface: 297.345	Volume: 329.375
Hydrophobic surface: 519.404	Hydrophilic surface: 105.959

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

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.