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MMsINC code: MMs00552922

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NN\C(=C\C(=O)CC(C)C)\CC(C)C

InChI:

InChI=1/C18H25ClN2O2/c1-12(2)9-16(11-17(22)10-13(3)4)20-21-18(23)14-5-7-15(19)8-6-14/h5-8,11-13,20H,9-10H2,1-4H3,(H,21,23)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8962 kcal/mol

Physical Properties
Molecular Weight: 336.863 g/mol	logS: -5.34445	SlogP: 4.1196	Reactive groups: 1

Topological Properties
Globularity: 0.0382784	Sterimol/B1: 2.16975	Sterimol/B2: 2.89555	Sterimol/B3: 3.64684
Sterimol/B4: 9.39634	Sterimol/L: 18.3115

Surface and Volume Properties
Accessible surface: 627.004	Positive charged surface: 353.65	Negative charged surface: 273.354	Volume: 334.625
Hydrophobic surface: 490.145	Hydrophilic surface: 136.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00552923
CHEMBLOCK-ZINC04474937