MMsINC Database Search


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MMsINC code: MMs03475598

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccc(cc1OCC)\C=C\C#N

InChI:

InChI=1/C22H19NO2/c1-2-24-22-15-17(7-6-14-23)12-13-21(22)25-16-19-10-5-9-18-8-3-4-11-20(18)19/h3-13,15H,2,16H2,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.882 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.31538	SlogP: 5.62068	Reactive groups: 0

Topological Properties
Globularity: 0.00639701	Sterimol/B1: 2.11092	Sterimol/B2: 2.37755	Sterimol/B3: 2.38099
Sterimol/B4: 10.3498	Sterimol/L: 18.1642

Surface and Volume Properties
Accessible surface: 625.893	Positive charged surface: 346.768	Negative charged surface: 267.748	Volume: 336.75
Hydrophobic surface: 509.268	Hydrophilic surface: 116.625

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.