MMsINC Database Search


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MMsINC code: MMs00442670

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCN(CC1)Cc1c2c(n(c1)CCC(O)=O)cccc2

InChI:

InChI=1/C16H20N2O3/c19-16(20)5-6-18-12-13(11-17-7-9-21-10-8-17)14-3-1-2-4-15(14)18/h1-4,12H,5-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2011 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -1.60948	SlogP: 2.481	Reactive groups: 0

Topological Properties
Globularity: 0.0945321	Sterimol/B1: 2.49285	Sterimol/B2: 3.68864	Sterimol/B3: 3.69108
Sterimol/B4: 7.49712	Sterimol/L: 15.9502

Surface and Volume Properties
Accessible surface: 531.53	Positive charged surface: 377.681	Negative charged surface: 149.38	Volume: 285.75
Hydrophobic surface: 407.303	Hydrophilic surface: 124.227

Pharmacophoric Properties
Hydrogen bond donors: 2	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.