MMsINC Database Search


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MMsINC code: MMs00197897

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₂

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)\C=C(/C(=O)NC1CCCCC1)\C#N

InChI:

InChI=1/C20H18Cl2N2O2/c21-17-8-4-7-16(19(17)22)18-10-9-15(26-18)11-13(12-23)20(25)24-14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6H2,(H,24,25)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7366 kcal/mol

Physical Properties
Molecular Weight: 389.282 g/mol	logS: -7.51026	SlogP: 5.60928	Reactive groups: 0

Topological Properties
Globularity: 0.0883812	Sterimol/B1: 2.81141	Sterimol/B2: 3.54218	Sterimol/B3: 4.19917
Sterimol/B4: 9.846	Sterimol/L: 15.7277

Surface and Volume Properties
Accessible surface: 630.661	Positive charged surface: 332.038	Negative charged surface: 298.624	Volume: 353
Hydrophobic surface: 535.508	Hydrophilic surface: 95.153

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.