MMsINC Database Search


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MMsINC code: MMs02700192

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1OC)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C19H16N2O2/c1-3-23-18-9-6-15(11-19(18)22-2)10-17(13-21)16-7-4-14(12-20)5-8-16/h4-11H,3H2,1-2H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.278 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.79802	SlogP: 4.02977	Reactive groups: 0

Topological Properties
Globularity: 0.023263	Sterimol/B1: 2.76951	Sterimol/B2: 2.81783	Sterimol/B3: 3.7239
Sterimol/B4: 7.37368	Sterimol/L: 19.0744

Surface and Volume Properties
Accessible surface: 589.614	Positive charged surface: 365.506	Negative charged surface: 224.108	Volume: 307.5
Hydrophobic surface: 419.154	Hydrophilic surface: 170.46

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.