MMsINC Database Search


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MMsINC code: MMs00633051

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1cc(NC(=O)N2CCC(=CC2)c2ccccc2)ccc1Cl

InChI:

InChI=1/C18H16Cl2N2O/c19-16-7-6-15(12-17(16)20)21-18(23)22-10-8-14(9-11-22)13-4-2-1-3-5-13/h1-8,12H,9-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.876 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.10485	SlogP: 5.3146	Reactive groups: 0

Topological Properties
Globularity: 0.068002	Sterimol/B1: 3.31054	Sterimol/B2: 3.39512	Sterimol/B3: 4.55092
Sterimol/B4: 4.9953	Sterimol/L: 18.9352

Surface and Volume Properties
Accessible surface: 585.335	Positive charged surface: 300.02	Negative charged surface: 285.315	Volume: 314.75
Hydrophobic surface: 534.791	Hydrophilic surface: 50.544

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

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Ions/Tautomers related molecules: no related molecules available.