MMsINC Database Search


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MMsINC code: MMs01275652

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)COc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H17ClN2O4/c23-18-8-4-7-17(13-18)22(28)25-24-20(26)14-29-19-11-9-16(10-12-19)21(27)15-5-2-1-3-6-15/h1-13H,14H2,(H,24,26)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.546 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -6.46732	SlogP: 3.411	Reactive groups: 0

Topological Properties
Globularity: 0.00646841	Sterimol/B1: 2.44896	Sterimol/B2: 2.78253	Sterimol/B3: 2.85757
Sterimol/B4: 7.65055	Sterimol/L: 22.5379

Surface and Volume Properties
Accessible surface: 688.297	Positive charged surface: 332.221	Negative charged surface: 356.076	Volume: 365.875
Hydrophobic surface: 536.473	Hydrophilic surface: 151.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.