MMsINC Database Search


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MMsINC code: MMs00758160

Type: Tautomer
Formula: C₂₃H₁₅NO₃

SMILES:

O=C1c2c(cccc2NC(=O)\C=C/c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H15NO3/c25-20(14-13-15-7-2-1-3-8-15)24-19-12-6-11-18-21(19)23(27)17-10-5-4-9-16(17)22(18)26/h1-14H,(H,24,25)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.607 kcal/mol

Physical Properties
Molecular Weight: 353.377 g/mol	logS: -6.36081	SlogP: 4.1139	Reactive groups: 0

Topological Properties
Globularity: 0.0391758	Sterimol/B1: 2.80981	Sterimol/B2: 4.12123	Sterimol/B3: 4.23917
Sterimol/B4: 5.82582	Sterimol/L: 17.9272

Surface and Volume Properties
Accessible surface: 583.259	Positive charged surface: 321.282	Negative charged surface: 261.977	Volume: 331.75
Hydrophobic surface: 506.286	Hydrophilic surface: 76.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00758159
CHEMBRIDGE-ZINC03997270