MMsINC Database Search


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MMsINC code: MMs01166903

Type: Neutral
Formula: C₂₃H₂₆ClNO

SMILES:

Clc1ccccc1C(=O)N(C\C(=C/c1ccccc1)\C)C1CCCCC1

InChI:

InChI=1/C23H26ClNO/c1-18(16-19-10-4-2-5-11-19)17-25(20-12-6-3-7-13-20)23(26)21-14-8-9-15-22(21)24/h2,4-5,8-11,14-16,20H,3,6-7,12-13,17H2,1H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=298.353 kcal/mol

Physical Properties
Molecular Weight: 367.92 g/mol	logS: -5.92112	SlogP: 6.2184	Reactive groups: 0

Topological Properties
Globularity: 0.0949695	Sterimol/B1: 3.29384	Sterimol/B2: 3.30627	Sterimol/B3: 4.61241
Sterimol/B4: 7.92951	Sterimol/L: 16.6245

Surface and Volume Properties
Accessible surface: 609.886	Positive charged surface: 357.139	Negative charged surface: 252.747	Volume: 366.75
Hydrophobic surface: 591.33	Hydrophilic surface: 18.556

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

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Ions/Tautomers related molecules: no related molecules available.