MMsINC Database Search


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MMsINC code: MMs00866977

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CC(=O)Nc2c(cc(Cl)cc2)C1c1ccccc1

InChI:

InChI=1/C22H16Cl2N2O2/c23-16-8-4-7-15(11-16)22(28)26-13-20(27)25-19-10-9-17(24)12-18(19)21(26)14-5-2-1-3-6-14/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.951 kcal/mol

Physical Properties
Molecular Weight: 411.288 g/mol	logS: -6.78033	SlogP: 5.2728	Reactive groups: 0

Topological Properties
Globularity: 0.434111	Sterimol/B1: 2.17708	Sterimol/B2: 3.19527	Sterimol/B3: 7.26009
Sterimol/B4: 9.21466	Sterimol/L: 12.8049

Surface and Volume Properties
Accessible surface: 581.612	Positive charged surface: 251.856	Negative charged surface: 329.756	Volume: 356.25
Hydrophobic surface: 482.812	Hydrophilic surface: 98.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.