MMsINC Database Search


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MMsINC code: MMs03714335

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1-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)16(13-25)11-18-8-10-21(28-18)19-12-17(23)7-9-20(19)24/h2-12,14H,1H3,(H,26,27)/b16-11+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1903 kcal/mol

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

Topological Properties
Globularity: 0.0498635	Sterimol/B1: 2.70026	Sterimol/B2: 4.11669	Sterimol/B3: 6.0635
Sterimol/B4: 6.8039	Sterimol/L: 18.0155

Surface and Volume Properties
Accessible surface: 677.121	Positive charged surface: 302.895	Negative charged surface: 374.227	Volume: 373.625
Hydrophobic surface: 575.571	Hydrophilic surface: 101.55

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.