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MMsINC code: MMs02913869

Type: Neutral
Formula: C₂₁H₂₆ClNO₂

SMILES:

Clc1cc(C)c(OCCCC(=O)NCCCCc2ccccc2)cc1

InChI:

InChI=1/C21H26ClNO2/c1-17-16-19(22)12-13-20(17)25-15-7-11-21(24)23-14-6-5-10-18-8-3-2-4-9-18/h2-4,8-9,12-13,16H,5-7,10-11,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4524 kcal/mol

Physical Properties
Molecular Weight: 359.897 g/mol	logS: -5.13264	SlogP: 4.94649	Reactive groups: 0

Topological Properties
Globularity: 0.018235	Sterimol/B1: 1.96994	Sterimol/B2: 3.61629	Sterimol/B3: 3.61923
Sterimol/B4: 6.78606	Sterimol/L: 24.5852

Surface and Volume Properties
Accessible surface: 708.518	Positive charged surface: 437.8	Negative charged surface: 270.718	Volume: 366.625
Hydrophobic surface: 659.657	Hydrophilic surface: 48.861

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.