MMsINC Database Search


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MMsINC code: MMs00755490

Type: Tautomer
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1CCN\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H18N2O2/c1-22-17-9-5-2-6-13(17)10-11-19-12-15-14-7-3-4-8-16(14)20-18(15)21/h2-9,12,19H,10-11H2,1H3,(H,20,21)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5651 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.63822	SlogP: 2.82047	Reactive groups: 0

Topological Properties
Globularity: 0.102619	Sterimol/B1: 2.14476	Sterimol/B2: 2.14893	Sterimol/B3: 5.77724
Sterimol/B4: 6.73309	Sterimol/L: 16.6295

Surface and Volume Properties
Accessible surface: 561.412	Positive charged surface: 355.694	Negative charged surface: 205.718	Volume: 293.75
Hydrophobic surface: 472.928	Hydrophilic surface: 88.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00755489
CHEMBRIDGE-ZINC03877177