MMsINC Database Search


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MMsINC code: MMs03714339

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1oc(cc1)\C=C(/C(=O)NC(C)c1ccccc1)\C#N

InChI:

InChI=1/C22H16Cl2N2O2/c1-14(15-5-3-2-4-6-15)26-22(27)17(13-25)11-18-8-10-21(28-18)16-7-9-19(23)20(24)12-16/h2-12,14H,1H3,(H,26,27)/b17-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2062 kcal/mol

Physical Properties
Molecular Weight: 411.288 g/mol	logS: -8.13423	SlogP: 6.13328	Reactive groups: 0

Topological Properties
Globularity: 0.0279113	Sterimol/B1: 2.20371	Sterimol/B2: 3.96868	Sterimol/B3: 5.01544
Sterimol/B4: 7.25056	Sterimol/L: 19.9008

Surface and Volume Properties
Accessible surface: 670.865	Positive charged surface: 291.206	Negative charged surface: 379.659	Volume: 373.375
Hydrophobic surface: 570.334	Hydrophilic surface: 100.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.