MMsINC Database Search


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MMsINC code: MMs00847922

Type: Neutral
Formula: C₂₂H₁₅NO₃

SMILES:

O1c2c(C=C(NC(=O)c3ccc(cc3)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C22H15NO3/c24-21(17-12-10-16(11-13-17)15-6-2-1-3-7-15)23-19-14-18-8-4-5-9-20(18)26-22(19)25/h1-14H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.352 kcal/mol

Physical Properties
Molecular Weight: 341.366 g/mol	logS: -7.2034	SlogP: 4.0435	Reactive groups: 0

Topological Properties
Globularity: 0.0162844	Sterimol/B1: 2.88359	Sterimol/B2: 3.46353	Sterimol/B3: 3.87661
Sterimol/B4: 4.4407	Sterimol/L: 20.7005

Surface and Volume Properties
Accessible surface: 593.042	Positive charged surface: 283.939	Negative charged surface: 299.036	Volume: 324.75
Hydrophobic surface: 500.559	Hydrophilic surface: 92.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.