MMsINC Database Search


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MMsINC code: MMs02704086

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C=1C=C(NC(=O)C=1C#N)c1ccccc1

InChI:

InChI=1/C20H16N2O2/c1-2-24-16-10-8-14(9-11-16)17-12-19(15-6-4-3-5-7-15)22-20(23)18(17)13-21/h3-12H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0152 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.29908	SlogP: 3.53338	Reactive groups: 0

Topological Properties
Globularity: 0.0330849	Sterimol/B1: 3.04252	Sterimol/B2: 3.77257	Sterimol/B3: 3.86872
Sterimol/B4: 7.68059	Sterimol/L: 17.6827

Surface and Volume Properties
Accessible surface: 586.673	Positive charged surface: 327.868	Negative charged surface: 258.805	Volume: 309.625
Hydrophobic surface: 433.781	Hydrophilic surface: 152.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.