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MMsINC code: MMs01553151

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1c(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cccc1Cl

InChI:

InChI=1/C18H18Cl2N2O3/c19-15-2-1-3-16(18(15)20)25-12-17(23)21-13-4-6-14(7-5-13)22-8-10-24-11-9-22/h1-7H,8-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.246 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -5.11916	SlogP: 3.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0207308	Sterimol/B1: 2.83596	Sterimol/B2: 3.16355	Sterimol/B3: 3.6455
Sterimol/B4: 5.92776	Sterimol/L: 19.8215

Surface and Volume Properties
Accessible surface: 618.964	Positive charged surface: 361.705	Negative charged surface: 257.259	Volume: 333.75
Hydrophobic surface: 545.243	Hydrophilic surface: 73.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.