MMsINC Database Search


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MMsINC code: MMs02120375

Type: Neutral
Formula: C₂₁H₁₉Cl₂NO

SMILES:

Clc1cc(ccc1)CNCC(O)(c1ccc(Cl)cc1)c1ccccc1

InChI:

InChI=1/C21H19Cl2NO/c22-19-11-9-18(10-12-19)21(25,17-6-2-1-3-7-17)15-24-14-16-5-4-8-20(23)13-16/h1-13,24-25H,14-15H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.595 kcal/mol

Physical Properties
Molecular Weight: 372.295 g/mol	logS: -5.92722	SlogP: 5.597	Reactive groups: 0

Topological Properties
Globularity: 0.140973	Sterimol/B1: 2.53335	Sterimol/B2: 3.74173	Sterimol/B3: 4.53816
Sterimol/B4: 7.85107	Sterimol/L: 17.4099

Surface and Volume Properties
Accessible surface: 624.115	Positive charged surface: 292.699	Negative charged surface: 331.416	Volume: 350.75
Hydrophobic surface: 582.696	Hydrophilic surface: 41.419

Pharmacophoric Properties
Hydrogen bond donors: 2	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.