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MMsINC code: MMs03432557

Type: Neutral
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)=87.7113 kcal/mol

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

Topological Properties
Globularity: 0.0538418	Sterimol/B1: 3.61406	Sterimol/B2: 3.96857	Sterimol/B3: 4.01582
Sterimol/B4: 6.30934	Sterimol/L: 18.5921

Surface and Volume Properties
Accessible surface: 612.706	Positive charged surface: 363.959	Negative charged surface: 248.747	Volume: 333.375
Hydrophobic surface: 543.057	Hydrophilic surface: 69.649

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

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Ions/Tautomers related molecules

MMs03432558 PUBCHEM-ZINC05892846	MMs03432561 PUBCHEM-ZINC05892846	MMs03432559 PUBCHEM-ZINC05892846
MMs03432560 PUBCHEM-ZINC05892846