MMsINC Database Search


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MMsINC code: MMs03116650

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N\N=C\c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H18Cl2N2O3/c23-18-8-11-21(20(24)12-18)29-15-22(27)26-25-13-16-6-9-19(10-7-16)28-14-17-4-2-1-3-5-17/h1-13H,14-15H2,(H,26,27)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.966 kcal/mol

Physical Properties
Molecular Weight: 429.303 g/mol	logS: -6.90183	SlogP: 5.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0134288	Sterimol/B1: 3.61749	Sterimol/B2: 3.61771	Sterimol/B3: 4.68793
Sterimol/B4: 5.96053	Sterimol/L: 25.9333

Surface and Volume Properties
Accessible surface: 742.344	Positive charged surface: 362.128	Negative charged surface: 380.216	Volume: 388.875
Hydrophobic surface: 645.671	Hydrophilic surface: 96.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.