MMsINC Database Search


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MMsINC code: MMs02709951

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(C)c1ccc(OC)cc1\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C18H14N2O2/c1-21-17-7-8-18(22-2)15(10-17)9-16(12-20)14-5-3-13(11-19)4-6-14/h3-10H,1-2H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.547 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.47081	SlogP: 3.63967	Reactive groups: 0

Topological Properties
Globularity: 0.199553	Sterimol/B1: 2.20445	Sterimol/B2: 2.50732	Sterimol/B3: 5.17421
Sterimol/B4: 10.7804	Sterimol/L: 13.4534

Surface and Volume Properties
Accessible surface: 533.568	Positive charged surface: 345.234	Negative charged surface: 188.334	Volume: 286
Hydrophobic surface: 372.202	Hydrophilic surface: 161.366

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.