MMsINC Database Search


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MMsINC code: MMs01404220

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1O)\C=C(/C(=O)NCCc1ccccc1)\C#N

InChI:

InChI=1/C19H18N2O3/c1-24-18-8-7-15(12-17(18)22)11-16(13-20)19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11-12,22H,9-10H2,1H3,(H,21,23)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7877 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.94159	SlogP: 2.66665	Reactive groups: 0

Topological Properties
Globularity: 0.0659246	Sterimol/B1: 2.5157	Sterimol/B2: 3.37976	Sterimol/B3: 4.25387
Sterimol/B4: 9.98056	Sterimol/L: 16.2324

Surface and Volume Properties
Accessible surface: 603.317	Positive charged surface: 379.859	Negative charged surface: 223.458	Volume: 314.875
Hydrophobic surface: 452.912	Hydrophilic surface: 150.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.