MMsINC Database Search


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MMsINC code: MMs03432560

Type: Tautomer
Formula: C₂₂H₁₉NO₂

SMILES:

O=C(\C=C(\O)/c1nccc(c1)C)c1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C22H19NO2/c1-16-10-11-23-20(12-16)22(25)15-21(24)19-9-5-8-18(14-19)13-17-6-3-2-4-7-17/h2-12,14-15,25H,13H2,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.976 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.12267	SlogP: 4.76259	Reactive groups: 1

Topological Properties
Globularity: 0.0974846	Sterimol/B1: 2.37289	Sterimol/B2: 2.54036	Sterimol/B3: 5.35029
Sterimol/B4: 8.4832	Sterimol/L: 14.7095

Surface and Volume Properties
Accessible surface: 613.128	Positive charged surface: 368.552	Negative charged surface: 244.577	Volume: 335.75
Hydrophobic surface: 534.979	Hydrophilic surface: 78.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03432557
PUBCHEM-ZINC05892846