MMsINC Database Search


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MMsINC code: MMs01494557

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CC(=O)c1cc(n(CCC)c1C)C)c1ccccc1C#N

InChI:

InChI=1/C18H20N2O2/c1-4-9-20-13(2)10-16(14(20)3)17(21)12-22-18-8-6-5-7-15(18)11-19/h5-8,10H,4,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7254 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.37843	SlogP: 3.91472	Reactive groups: 0

Topological Properties
Globularity: 0.0228075	Sterimol/B1: 2.48233	Sterimol/B2: 3.6114	Sterimol/B3: 5.09673
Sterimol/B4: 5.40686	Sterimol/L: 17.5467

Surface and Volume Properties
Accessible surface: 575.921	Positive charged surface: 346.814	Negative charged surface: 229.106	Volume: 306.25
Hydrophobic surface: 437.623	Hydrophilic surface: 138.298

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.