MMsINC Database Search


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MMsINC code: MMs02709967

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(C)c1c(cccc1OC)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.444 kcal/mol

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

Topological Properties
Globularity: 0.0645056	Sterimol/B1: 3.28397	Sterimol/B2: 4.58116	Sterimol/B3: 4.64091
Sterimol/B4: 5.17264	Sterimol/L: 17.7671

Surface and Volume Properties
Accessible surface: 547.125	Positive charged surface: 341.301	Negative charged surface: 205.824	Volume: 289.5
Hydrophobic surface: 401.094	Hydrophilic surface: 146.031

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.