MMsINC Database Search


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MMsINC code: MMs01380226

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)c1C

InChI:

InChI=1/C19H20Cl2N2O2/c1-11(2)17(23-18(24)13-7-4-5-8-15(13)21)19(25)22-16-10-6-9-14(20)12(16)3/h4-11,17H,1-3H3,(H,22,25)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.985 kcal/mol

Physical Properties
Molecular Weight: 379.287 g/mol	logS: -5.88724	SlogP: 4.69492	Reactive groups: 0

Topological Properties
Globularity: 0.0606586	Sterimol/B1: 3.79713	Sterimol/B2: 3.80178	Sterimol/B3: 4.10104
Sterimol/B4: 6.7954	Sterimol/L: 17.847

Surface and Volume Properties
Accessible surface: 606.302	Positive charged surface: 294.246	Negative charged surface: 312.056	Volume: 346
Hydrophobic surface: 529.353	Hydrophilic surface: 76.949

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.