MMsINC Database Search


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MMsINC code: MMs00701768

Type: Neutral
Formula: C₂₃H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21Cl2NO2/c24-19-13-14-21(20(25)16-19)28-15-7-12-22(27)26-23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,13-14,16,23H,7,12,15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1846 kcal/mol

Physical Properties
Molecular Weight: 414.332 g/mol	logS: -6.6959	SlogP: 6.1537	Reactive groups: 0

Topological Properties
Globularity: 0.0675824	Sterimol/B1: 2.41196	Sterimol/B2: 3.31734	Sterimol/B3: 5.48728
Sterimol/B4: 8.9003	Sterimol/L: 19.991

Surface and Volume Properties
Accessible surface: 719.198	Positive charged surface: 350.346	Negative charged surface: 368.851	Volume: 387.25
Hydrophobic surface: 685.021	Hydrophilic surface: 34.177

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.