MMsINC Database Search


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MMsINC code: MMs00848492

Type: Ionized
Formula: C₂₃H₁₆NO₂-

SMILES:

O=C([O-])c1ccc(-n2c(ccc2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H17NO2/c25-23(26)19-11-13-20(14-12-19)24-21(17-7-3-1-4-8-17)15-16-22(24)18-9-5-2-6-10-18/h1-16H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -6.56618	SlogP: 4.1748	Reactive groups: 0

Topological Properties
Globularity: 0.11214	Sterimol/B1: 3.30746	Sterimol/B2: 3.89971	Sterimol/B3: 4.85515
Sterimol/B4: 7.82035	Sterimol/L: 15.5176

Surface and Volume Properties
Accessible surface: 584.265	Positive charged surface: 301.283	Negative charged surface: 282.982	Volume: 341.5
Hydrophobic surface: 489.701	Hydrophilic surface: 94.564

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:

MMs00848491
CHEMDIV-ZINC00267010