MMsINC Database Search


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MMsINC code: MMs00747432

Type: Neutral
Formula: C₂₄H₂₄ClNO₂

SMILES:

Clc1ccc(OCCOCCn2c3c(c4c2cccc4)cccc3)cc1CC

InChI:

InChI=1/C24H24ClNO2/c1-2-18-17-19(11-12-22(18)25)28-16-15-27-14-13-26-23-9-5-3-7-20(23)21-8-4-6-10-24(21)26/h3-12,17H,2,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2126 kcal/mol

Physical Properties
Molecular Weight: 393.914 g/mol	logS: -6.81281	SlogP: 6.37227	Reactive groups: 0

Topological Properties
Globularity: 0.0286992	Sterimol/B1: 3.44864	Sterimol/B2: 3.65608	Sterimol/B3: 4.05608
Sterimol/B4: 7.43949	Sterimol/L: 19.827

Surface and Volume Properties
Accessible surface: 710.688	Positive charged surface: 412.487	Negative charged surface: 287.106	Volume: 391
Hydrophobic surface: 678.455	Hydrophilic surface: 32.233

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

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Ions/Tautomers related molecules: no related molecules available.