MMsINC Database Search


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MMsINC code: MMs00528789

Type: Ionized
Formula: C₂₄H₁₆NO₂-

SMILES:

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

InChI:

InChI=1/C24H17NO2/c26-24(27)21-16-23(25-22-9-5-4-8-20(21)22)19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-16H,(H,26,27)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4604 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -7.47263	SlogP: 4.4357	Reactive groups: 0

Topological Properties
Globularity: 0.00911938	Sterimol/B1: 2.62055	Sterimol/B2: 3.18688	Sterimol/B3: 4.31454
Sterimol/B4: 5.85661	Sterimol/L: 20.8929

Surface and Volume Properties
Accessible surface: 638.239	Positive charged surface: 305.42	Negative charged surface: 321.749	Volume: 348.75
Hydrophobic surface: 539.116	Hydrophilic surface: 99.123

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:

MMs00528788
CHEMBLOCK-ZINC01796618