MMsINC Database Search


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MMsINC code: MMs00080827

Type: Neutral
Formula: C₂₀H₁₅NO₂

SMILES:

o1c(ccc1\C=C(/C#N)\c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H15NO2/c1-22-18-9-7-16(8-10-18)20-12-11-19(23-20)13-17(14-21)15-5-3-2-4-6-15/h2-13H,1H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3382 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -6.21625	SlogP: 5.01938	Reactive groups: 0

Topological Properties
Globularity: 0.02361	Sterimol/B1: 3.24002	Sterimol/B2: 3.37745	Sterimol/B3: 3.41669
Sterimol/B4: 5.9215	Sterimol/L: 19.2589

Surface and Volume Properties
Accessible surface: 571.513	Positive charged surface: 333.347	Negative charged surface: 238.166	Volume: 303
Hydrophobic surface: 510.157	Hydrophilic surface: 61.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.