MMsINC Database Search


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MMsINC code: MMs02121540

Type: Neutral
Formula: C₂₃H₁₉Cl₂NO₂

SMILES:

Clc1cc(ccc1)COc1ccc(cc1)\C=C\C(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C23H19Cl2NO2/c24-20-9-4-18(5-10-20)15-26-23(27)13-8-17-6-11-22(12-7-17)28-16-19-2-1-3-21(25)14-19/h1-14H,15-16H2,(H,26,27)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1294 kcal/mol

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

Topological Properties
Globularity: 0.0332468	Sterimol/B1: 2.42277	Sterimol/B2: 4.68872	Sterimol/B3: 5.93803
Sterimol/B4: 6.50124	Sterimol/L: 22.699

Surface and Volume Properties
Accessible surface: 722.399	Positive charged surface: 329.984	Negative charged surface: 392.415	Volume: 385
Hydrophobic surface: 658.657	Hydrophilic surface: 63.742

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.