MMsINC Database Search


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MMsINC code: MMs00493837

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=C(/C(=O)Nc1cccc(C)c1C)\C#N

InChI:

InChI=1/C22H18N2O2/c1-14-6-5-9-20(15(14)2)24-22(26)17(13-23)12-19-18-8-4-3-7-16(18)10-11-21(19)25/h3-12,25H,1-2H3,(H,24,26)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.823 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.39797	SlogP: 4.70792	Reactive groups: 0

Topological Properties
Globularity: 0.081393	Sterimol/B1: 3.04104	Sterimol/B2: 4.92318	Sterimol/B3: 5.00394
Sterimol/B4: 5.5372	Sterimol/L: 17.697

Surface and Volume Properties
Accessible surface: 602.184	Positive charged surface: 326.614	Negative charged surface: 267.424	Volume: 334.875
Hydrophobic surface: 484.544	Hydrophilic surface: 117.64

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: no related molecules available.