MMsINC Database Search


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MMsINC code: MMs01916938

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1ccc(cc1)Cn1c(ccc1C)-c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-14-7-12-18(16-5-3-2-4-6-16)20(14)13-15-8-10-17(11-9-15)19(21)22/h2-12H,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3357 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -4.42843	SlogP: 3.14172	Reactive groups: 0

Topological Properties
Globularity: 0.157713	Sterimol/B1: 2.46848	Sterimol/B2: 3.28669	Sterimol/B3: 4.19672
Sterimol/B4: 9.61421	Sterimol/L: 13.769

Surface and Volume Properties
Accessible surface: 529.923	Positive charged surface: 282.087	Negative charged surface: 247.837	Volume: 296.375
Hydrophobic surface: 430.868	Hydrophilic surface: 99.055

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:

MMs01916937
IBS-ZINC05034986