MMsINC Database Search


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MMsINC code: MMs00274744

Type: Ionized
Formula: C₂₂H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H15NO2/c24-22(25)19-14-21(23-20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-14H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4668 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -7.02483	SlogP: 3.9323	Reactive groups: 0

Topological Properties
Globularity: 0.0127153	Sterimol/B1: 2.66297	Sterimol/B2: 2.73771	Sterimol/B3: 4.48448
Sterimol/B4: 5.86875	Sterimol/L: 18.5492

Surface and Volume Properties
Accessible surface: 577.353	Positive charged surface: 272.695	Negative charged surface: 288.972	Volume: 316.25
Hydrophobic surface: 478.917	Hydrophilic surface: 98.436

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

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Parent related molecule:

MMs00274743
ASINEX-ZINC02556027