MMsINC Database Search


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MMsINC code: MMs00534961

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O1N=C(\C(=C/c2ccccc2OCc2ccc(cc2)C)\C1=O)c1ccccc1

InChI:

InChI=1/C24H19NO3/c1-17-11-13-18(14-12-17)16-27-22-10-6-5-9-20(22)15-21-23(25-28-24(21)26)19-7-3-2-4-8-19/h2-15H,16H2,1H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.228 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -7.34921	SlogP: 5.18492	Reactive groups: 0

Topological Properties
Globularity: 0.102662	Sterimol/B1: 3.25675	Sterimol/B2: 4.31993	Sterimol/B3: 5.68156
Sterimol/B4: 5.80095	Sterimol/L: 17.1141

Surface and Volume Properties
Accessible surface: 612.872	Positive charged surface: 346.697	Negative charged surface: 266.175	Volume: 357.5
Hydrophobic surface: 522.479	Hydrophilic surface: 90.393

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.