MMsINC Database Search


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MMsINC code: MMs03157791

Type: Neutral
Formula: C₂₂H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H19Cl2NO2/c1-15(27-20-13-12-18(23)14-19(20)24)22(26)25-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3,(H,25,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3762 kcal/mol

Physical Properties
Molecular Weight: 400.305 g/mol	logS: -6.93942	SlogP: 5.762	Reactive groups: 0

Topological Properties
Globularity: 0.118207	Sterimol/B1: 2.53977	Sterimol/B2: 5.18515	Sterimol/B3: 6.00324
Sterimol/B4: 6.43672	Sterimol/L: 16.9318

Surface and Volume Properties
Accessible surface: 662.907	Positive charged surface: 299.304	Negative charged surface: 363.603	Volume: 370.625
Hydrophobic surface: 612.159	Hydrophilic surface: 50.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.