MMsINC Database Search


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MMsINC code: MMs00122028

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)N)C1=O

InChI:

InChI=1/C14H16N2O3/c1-3-16(4-2)10-6-5-9-7-11(13(15)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0423 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.64098	SlogP: 1.3205	Reactive groups: 0

Topological Properties
Globularity: 0.0396285	Sterimol/B1: 2.22878	Sterimol/B2: 2.63388	Sterimol/B3: 3.8059
Sterimol/B4: 6.54388	Sterimol/L: 14.599

Surface and Volume Properties
Accessible surface: 471.891	Positive charged surface: 298.697	Negative charged surface: 173.194	Volume: 249.625
Hydrophobic surface: 259.692	Hydrophilic surface: 212.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.