MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03453424

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H17NO2/c21-19(22)14-12-17-11-13-18(15-7-3-1-4-8-15)20(17)16-9-5-2-6-10-16/h1-11,13H,12,14H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.564 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -4.26731	SlogP: 2.82677	Reactive groups: 0

Topological Properties
Globularity: 0.109697	Sterimol/B1: 3.2061	Sterimol/B2: 3.88633	Sterimol/B3: 4.89977
Sterimol/B4: 6.39796	Sterimol/L: 14.9772

Surface and Volume Properties
Accessible surface: 522.47	Positive charged surface: 284.029	Negative charged surface: 238.441	Volume: 293.375
Hydrophobic surface: 428.324	Hydrophilic surface: 94.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs03453423
PUBCHEM-ZINC05939379