MMsINC Database Search


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MMsINC code: MMs02565082

Type: Tautomer
Formula: C₁₉H₁₉NO₂

SMILES:

O1c2c(cc(cc2)CC)/C(=N/CCO)/C=C1c1ccccc1

InChI:

InChI=1/C19H19NO2/c1-2-14-8-9-18-16(12-14)17(20-10-11-21)13-19(22-18)15-6-4-3-5-7-15/h3-9,12-13,21H,2,10-11H2,1H3/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.173 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.42986	SlogP: 3.46387	Reactive groups: 0

Topological Properties
Globularity: 0.0639952	Sterimol/B1: 2.2735	Sterimol/B2: 2.73271	Sterimol/B3: 4.69113
Sterimol/B4: 8.14108	Sterimol/L: 15.995

Surface and Volume Properties
Accessible surface: 558.632	Positive charged surface: 361.356	Negative charged surface: 197.276	Volume: 297.375
Hydrophobic surface: 471.197	Hydrophilic surface: 87.435

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

search links for this molecule:

Parent related molecule:

MMs02565081
OTAVA-ZINC01892421