MMsINC Database Search


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MMsINC code: MMs02252264

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O1c2c(cccc2)/C(=N/c2ccc(OC)cc2)/C=C1c1ccccc1

InChI:

InChI=1/C22H17NO2/c1-24-18-13-11-17(12-14-18)23-20-15-22(16-7-3-2-4-8-16)25-21-10-6-5-9-19(20)21/h2-15H,1H3/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.748 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -6.5175	SlogP: 5.2495	Reactive groups: 0

Topological Properties
Globularity: 0.0335485	Sterimol/B1: 2.52821	Sterimol/B2: 3.71545	Sterimol/B3: 5.30552
Sterimol/B4: 7.79273	Sterimol/L: 16.0596

Surface and Volume Properties
Accessible surface: 585.606	Positive charged surface: 352.094	Negative charged surface: 233.511	Volume: 323.875
Hydrophobic surface: 564.765	Hydrophilic surface: 20.841

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

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Ions/Tautomers related molecules: no related molecules available.