MMsINC Database Search


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MMsINC code: MMs00686530

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C18H20Cl2N2O2/c1-10-6-4-7-11(2)22(10)18(23)15-12(3)24-21-17(15)16-13(19)8-5-9-14(16)20/h5,8-11H,4,6-7H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.495 kcal/mol

Physical Properties
Molecular Weight: 367.276 g/mol	logS: -5.65709	SlogP: 5.35992	Reactive groups: 0

Topological Properties
Globularity: 0.435152	Sterimol/B1: 2.56569	Sterimol/B2: 4.3373	Sterimol/B3: 5.15155
Sterimol/B4: 8.62544	Sterimol/L: 11.4377

Surface and Volume Properties
Accessible surface: 528.921	Positive charged surface: 269.601	Negative charged surface: 259.32	Volume: 331.75
Hydrophobic surface: 465.332	Hydrophilic surface: 63.589

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

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.