MMsINC Database Search


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MMsINC code: MMs00896268

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1cc(n(Cc2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-14-17(19(21)22)12-18(16-10-6-3-7-11-16)20(14)13-15-8-4-2-5-9-15/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)=71.1712 kcal/mol

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

Topological Properties
Globularity: 0.18873	Sterimol/B1: 2.72032	Sterimol/B2: 3.97499	Sterimol/B3: 4.3215
Sterimol/B4: 6.99497	Sterimol/L: 12.7308

Surface and Volume Properties
Accessible surface: 515.336	Positive charged surface: 290.013	Negative charged surface: 225.324	Volume: 296.5
Hydrophobic surface: 415.274	Hydrophilic surface: 100.062

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:

MMs00896267
CHEMDIV-ZINC02944758