MMsINC Database Search


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MMsINC code: MMs01394816

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)N(Cc1ccc(OCC=C)cc1)C

InChI:

InChI=1/C18H18Cl2N2O2/c1-3-10-24-15-7-4-13(5-8-15)12-22(2)18(23)21-17-9-6-14(19)11-16(17)20/h3-9,11H,1,10,12H2,2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8588 kcal/mol

Physical Properties
Molecular Weight: 365.26 g/mol	logS: -5.10529	SlogP: 5.4885	Reactive groups: 0

Topological Properties
Globularity: 0.0550014	Sterimol/B1: 2.34309	Sterimol/B2: 3.03234	Sterimol/B3: 4.58151
Sterimol/B4: 8.05985	Sterimol/L: 19.4148

Surface and Volume Properties
Accessible surface: 622.838	Positive charged surface: 321.882	Negative charged surface: 300.955	Volume: 336.25
Hydrophobic surface: 523.879	Hydrophilic surface: 98.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.