MMsINC Database Search


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MMsINC code: MMs03346296

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C19H19Cl2NO/c20-17-11-9-16(18(21)14-17)10-12-19(23)22-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,14H,4-5,8,13H2,(H,22,23)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4429 kcal/mol

Physical Properties
Molecular Weight: 348.273 g/mol	logS: -6.05177	SlogP: 5.14567	Reactive groups: 0

Topological Properties
Globularity: 0.0237372	Sterimol/B1: 3.61711	Sterimol/B2: 3.61935	Sterimol/B3: 4.42498
Sterimol/B4: 4.66206	Sterimol/L: 22.268

Surface and Volume Properties
Accessible surface: 648.368	Positive charged surface: 316.185	Negative charged surface: 332.183	Volume: 334.875
Hydrophobic surface: 595.037	Hydrophilic surface: 53.331

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