MMsINC Database Search


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MMsINC code: MMs02916776

Type: Neutral
Formula: C₂₁H₂₃Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1OCc1cc(ccc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C21H23Cl2NO2/c22-17-10-11-19(23)20(13-17)26-14-15-6-5-7-16(12-15)21(25)24-18-8-3-1-2-4-9-18/h5-7,10-13,18H,1-4,8-9,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0578 kcal/mol

Physical Properties
Molecular Weight: 392.326 g/mol	logS: -6.80423	SlogP: 6.2914	Reactive groups: 0

Topological Properties
Globularity: 0.0465445	Sterimol/B1: 2.45258	Sterimol/B2: 4.03701	Sterimol/B3: 5.54328
Sterimol/B4: 7.48883	Sterimol/L: 19.4586

Surface and Volume Properties
Accessible surface: 666.755	Positive charged surface: 355.284	Negative charged surface: 311.471	Volume: 366.75
Hydrophobic surface: 629.463	Hydrophilic surface: 37.292

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.