MMsINC Database Search


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MMsINC code: MMs02138587

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC\C(\C)=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C19H19NO2/c1-13(7-8-14-9-11-15(22-2)12-10-14)18-16-5-3-4-6-17(16)20-19(18)21/h3-6,9-12H,7-8H2,1-2H3,(H,20,21)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1106 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.94375	SlogP: 4.05357	Reactive groups: 0

Topological Properties
Globularity: 0.0240601	Sterimol/B1: 2.10614	Sterimol/B2: 2.49529	Sterimol/B3: 3.05311
Sterimol/B4: 9.19878	Sterimol/L: 15.6458

Surface and Volume Properties
Accessible surface: 529.882	Positive charged surface: 334.034	Negative charged surface: 195.847	Volume: 296.25
Hydrophobic surface: 444.511	Hydrophilic surface: 85.371

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.