MMsINC Database Search


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MMsINC code: MMs02873240

Type: Ionized
Formula: C₂₃H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H17NO2/c1-15-6-5-9-19-20(23(25)26)14-21(24-22(15)19)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14H,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.66 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -7.1853	SlogP: 4.24072	Reactive groups: 0

Topological Properties
Globularity: 0.014216	Sterimol/B1: 2.34607	Sterimol/B2: 2.63185	Sterimol/B3: 2.76825
Sterimol/B4: 9.02909	Sterimol/L: 18.5855

Surface and Volume Properties
Accessible surface: 599.01	Positive charged surface: 293.437	Negative charged surface: 289.606	Volume: 334.625
Hydrophobic surface: 501.58	Hydrophilic surface: 97.43

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:

MMs02873239
PUBCHEM-ZINC02112469