MMsINC Database Search


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MMsINC code: MMs03425156

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)\C=C(/C(=O)NCCc1ccccc1)\C#N

InChI:

InChI=1/C22H16Cl2N2O2/c23-19-8-4-7-18(21(19)24)20-10-9-17(28-20)13-16(14-25)22(27)26-12-11-15-5-2-1-3-6-15/h1-10,13H,11-12H2,(H,26,27)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7226 kcal/mol

Physical Properties
Molecular Weight: 411.288 g/mol	logS: -7.86849	SlogP: 5.51925	Reactive groups: 0

Topological Properties
Globularity: 0.0327121	Sterimol/B1: 3.5976	Sterimol/B2: 3.9872	Sterimol/B3: 4.45334
Sterimol/B4: 5.66688	Sterimol/L: 21.8244

Surface and Volume Properties
Accessible surface: 686.539	Positive charged surface: 328.87	Negative charged surface: 357.669	Volume: 373.625
Hydrophobic surface: 589.807	Hydrophilic surface: 96.732

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.