MMsINC Database Search


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MMsINC code: MMs02544363

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)CC#N

InChI:

InChI=1/C22H19NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8898 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.43384	SlogP: 5.44345	Reactive groups: 0

Topological Properties
Globularity: 0.123612	Sterimol/B1: 3.78698	Sterimol/B2: 3.91717	Sterimol/B3: 6.8703
Sterimol/B4: 7.27023	Sterimol/L: 14.7831

Surface and Volume Properties
Accessible surface: 651.124	Positive charged surface: 370.489	Negative charged surface: 280.635	Volume: 337.625
Hydrophobic surface: 559.178	Hydrophilic surface: 91.946

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.