MMsINC Database Search


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MMsINC code: MMs02122281

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(C)c1ccc(\N=C/2\c3c(N(CC#C)C\2=O)cccc3)cc1

InChI:

InChI=1/C18H14N2O2/c1-3-12-20-16-7-5-4-6-15(16)17(18(20)21)19-13-8-10-14(22-2)11-9-13/h1,4-11H,12H2,2H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6235 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.82239	SlogP: 2.79581	Reactive groups: 0

Topological Properties
Globularity: 0.0735606	Sterimol/B1: 2.49467	Sterimol/B2: 4.78584	Sterimol/B3: 4.94285
Sterimol/B4: 5.63183	Sterimol/L: 15.8983

Surface and Volume Properties
Accessible surface: 538.453	Positive charged surface: 315.704	Negative charged surface: 222.749	Volume: 284.625
Hydrophobic surface: 475.362	Hydrophilic surface: 63.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.