MMsINC Database Search


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MMsINC code: MMs03676314

Type: Neutral
Formula: C₂₃H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.137 kcal/mol

Physical Properties
Molecular Weight: 414.332 g/mol	logS: -6.75001	SlogP: 5.7106	Reactive groups: 0

Topological Properties
Globularity: 0.0629819	Sterimol/B1: 2.43181	Sterimol/B2: 3.30724	Sterimol/B3: 5.07045
Sterimol/B4: 8.58038	Sterimol/L: 20.2431

Surface and Volume Properties
Accessible surface: 712.257	Positive charged surface: 353.744	Negative charged surface: 358.513	Volume: 387.75
Hydrophobic surface: 657.82	Hydrophilic surface: 54.437

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.