MMsINC Database Search


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MMsINC code: MMs01240289

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)\C(=C\c2ccccc2OC(C)C)\C#N)cc1

InChI:

InChI=1/C19H17ClN2O2/c1-13(2)24-18-6-4-3-5-14(18)11-15(12-21)19(23)22-17-9-7-16(20)8-10-17/h3-11,13H,1-2H3,(H,22,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.077 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.68674	SlogP: 4.67288	Reactive groups: 0

Topological Properties
Globularity: 0.0254073	Sterimol/B1: 2.10486	Sterimol/B2: 2.46172	Sterimol/B3: 4.09715
Sterimol/B4: 8.69916	Sterimol/L: 17.7058

Surface and Volume Properties
Accessible surface: 611.73	Positive charged surface: 315.167	Negative charged surface: 296.562	Volume: 323.625
Hydrophobic surface: 477.785	Hydrophilic surface: 133.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.