MMsINC Database Search


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MMsINC code: MMs01646694

Type: Ionized
Formula: C₁₉H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=C\c1cc(ccc1)C

InChI:

InChI=1/C19H15NO2/c1-13-5-4-6-14(11-13)9-10-15-12-17(19(21)22)16-7-2-3-8-18(16)20-15/h2-12H,1H3,(H,21,22)/p-1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3793 kcal/mol

Physical Properties
Molecular Weight: 288.326 g/mol	logS: -5.07739	SlogP: 3.07712	Reactive groups: 0

Topological Properties
Globularity: 0.0229693	Sterimol/B1: 2.41796	Sterimol/B2: 3.44687	Sterimol/B3: 3.74086
Sterimol/B4: 7.14524	Sterimol/L: 16.3957

Surface and Volume Properties
Accessible surface: 543.393	Positive charged surface: 272.258	Negative charged surface: 266.476	Volume: 286.5
Hydrophobic surface: 441.903	Hydrophilic surface: 101.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01646693
ENAMINE-ZINC05937690