MMsINC Database Search


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MMsINC code: MMs01582249

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)\C=C(/C(=O)NCCCOCC)\C#N

InChI:

InChI=1/C16H20N2O3/c1-3-21-9-5-8-18-16(19)14(12-17)10-13-6-4-7-15(11-13)20-2/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,18,19)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6311 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.14579	SlogP: 2.14498	Reactive groups: 0

Topological Properties
Globularity: 0.0128307	Sterimol/B1: 2.63024	Sterimol/B2: 3.08135	Sterimol/B3: 3.62462
Sterimol/B4: 5.8971	Sterimol/L: 19.6546

Surface and Volume Properties
Accessible surface: 596.047	Positive charged surface: 418.08	Negative charged surface: 177.966	Volume: 290.5
Hydrophobic surface: 458.72	Hydrophilic surface: 137.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.