MMsINC Database Search


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MMsINC code: MMs02121539

Type: Neutral
Formula: C₂₃H₁₉Cl₂NO₂

SMILES:

Clc1cc(ccc1)CNC(=O)\C=C\c1ccc(OCc2cc(Cl)ccc2)cc1

InChI:

InChI=1/C23H19Cl2NO2/c24-20-5-1-3-18(13-20)15-26-23(27)12-9-17-7-10-22(11-8-17)28-16-19-4-2-6-21(25)14-19/h1-14H,15-16H2,(H,26,27)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7397 kcal/mol

Physical Properties
Molecular Weight: 412.316 g/mol	logS: -7.09159	SlogP: 6.4348	Reactive groups: 0

Topological Properties
Globularity: 0.0349572	Sterimol/B1: 2.43572	Sterimol/B2: 2.98239	Sterimol/B3: 5.9524
Sterimol/B4: 7.12985	Sterimol/L: 21.8041

Surface and Volume Properties
Accessible surface: 725.016	Positive charged surface: 331.521	Negative charged surface: 393.495	Volume: 385.625
Hydrophobic surface: 660.852	Hydrophilic surface: 64.164

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.