MMsINC Database Search


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MMsINC code: MMs01973670

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)\C(=C\c1ccc(OCC)cc1)\C#N

InChI:

InChI=1/C16H18N2O3/c1-2-21-15-5-3-13(4-6-15)11-14(12-17)16(19)18-7-9-20-10-8-18/h3-6,11H,2,7-10H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.908 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.98687	SlogP: 1.85108	Reactive groups: 0

Topological Properties
Globularity: 0.0235266	Sterimol/B1: 2.98768	Sterimol/B2: 3.34774	Sterimol/B3: 3.38122
Sterimol/B4: 6.12923	Sterimol/L: 17.3091

Surface and Volume Properties
Accessible surface: 533.936	Positive charged surface: 367.313	Negative charged surface: 166.623	Volume: 278
Hydrophobic surface: 416.977	Hydrophilic surface: 116.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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.