MMsINC Database Search


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MMsINC code: MMs00434686

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(CCOc1ccc(cc1)C=C(C#N)C#N)c1ccccc1C

InChI:

InChI=1/C19H16N2O2/c1-15-4-2-3-5-19(15)23-11-10-22-18-8-6-16(7-9-18)12-17(13-20)14-21/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0978 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.68416	SlogP: 3.88339	Reactive groups: 0

Topological Properties
Globularity: 0.0502873	Sterimol/B1: 2.156	Sterimol/B2: 2.20761	Sterimol/B3: 5.75415
Sterimol/B4: 6.14427	Sterimol/L: 20.0246

Surface and Volume Properties
Accessible surface: 589.878	Positive charged surface: 338.781	Negative charged surface: 251.098	Volume: 307.5
Hydrophobic surface: 444.322	Hydrophilic surface: 145.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.