MMsINC Database Search


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MMsINC code: MMs02629383

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(CC)C(=O)/C(=C/n1c2c(c3c1cccc3)cccc2)/C#N

InChI:

InChI=1/C18H14N2O2/c1-2-22-18(21)13(11-19)12-20-16-9-5-3-7-14(16)15-8-4-6-10-17(15)20/h3-10,12H,2H2,1H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.287 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.81038	SlogP: 3.72208	Reactive groups: 0

Topological Properties
Globularity: 0.208491	Sterimol/B1: 2.39701	Sterimol/B2: 4.51182	Sterimol/B3: 6.25645
Sterimol/B4: 6.424	Sterimol/L: 13.6677

Surface and Volume Properties
Accessible surface: 530.181	Positive charged surface: 297.878	Negative charged surface: 223.261	Volume: 283.5
Hydrophobic surface: 415.258	Hydrophilic surface: 114.923

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.