MMsINC Database Search


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MMsINC code: MMs00850857

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)c2ccccc2)C1=O

InChI:

InChI=1/C20H19NO3/c1-3-21(4-2)16-11-10-15-12-17(20(23)24-18(15)13-16)19(22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.281 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.46167	SlogP: 3.7181	Reactive groups: 1

Topological Properties
Globularity: 0.0697689	Sterimol/B1: 2.34341	Sterimol/B2: 3.11667	Sterimol/B3: 5.66966
Sterimol/B4: 6.06033	Sterimol/L: 16.9528

Surface and Volume Properties
Accessible surface: 579.428	Positive charged surface: 329.435	Negative charged surface: 249.994	Volume: 316.875
Hydrophobic surface: 435.094	Hydrophilic surface: 144.334

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.