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MMsINC code: MMs01937104

Type: Neutral
Formula: C₂₆H₃₆ClNO₂

SMILES:

Clc1ccccc1CC1(CC(OCC1)(C)C)CCNCc1ccc(OC(C)C)cc1

InChI:

InChI=1/C26H36ClNO2/c1-20(2)30-23-11-9-21(10-12-23)18-28-15-13-26(14-16-29-25(3,4)19-26)17-22-7-5-6-8-24(22)27/h5-12,20,28H,13-19H2,1-4H3/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.828 kcal/mol

Physical Properties
Molecular Weight: 430.032 g/mol	logS: -5.89594	SlogP: 6.69137	Reactive groups: 0

Topological Properties
Globularity: 0.0673569	Sterimol/B1: 3.26094	Sterimol/B2: 4.63135	Sterimol/B3: 5.44845
Sterimol/B4: 6.09594	Sterimol/L: 20.7441

Surface and Volume Properties
Accessible surface: 740.656	Positive charged surface: 472.55	Negative charged surface: 268.106	Volume: 437.25
Hydrophobic surface: 630.811	Hydrophilic surface: 109.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01937105
IBS-ZINC05298088