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MMsINC code: MMs00753802

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)COc2ccc(cc2)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C22H25ClN2O3/c1-15-13-17(23)9-12-20(15)25-21(26)14-28-19-10-7-16(8-11-19)22(27)24-18-5-3-2-4-6-18/h7-13,18H,2-6,14H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.262 kcal/mol

Physical Properties
Molecular Weight: 400.906 g/mol	logS: -5.94372	SlogP: 4.72842	Reactive groups: 0

Topological Properties
Globularity: 0.0185991	Sterimol/B1: 2.12659	Sterimol/B2: 2.95203	Sterimol/B3: 4.25058
Sterimol/B4: 7.6685	Sterimol/L: 23.6846

Surface and Volume Properties
Accessible surface: 704.01	Positive charged surface: 420.951	Negative charged surface: 283.059	Volume: 380.875
Hydrophobic surface: 625.905	Hydrophilic surface: 78.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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.