MMsINC Database Search


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MMsINC code: MMs01938844

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)c1[nH]c2c(cc(OC)cc2)c1C

InChI:

InChI=1/C16H20N2O3/c1-10-13-8-11(20-2)5-6-14(13)18-15(10)16(19)17-9-12-4-3-7-21-12/h5-6,8,12,18H,3-4,7,9H2,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5339 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.8797	SlogP: 2.39372	Reactive groups: 0

Topological Properties
Globularity: 0.0186051	Sterimol/B1: 1.969	Sterimol/B2: 2.96287	Sterimol/B3: 3.2611
Sterimol/B4: 7.22721	Sterimol/L: 18.4361

Surface and Volume Properties
Accessible surface: 550.099	Positive charged surface: 401.591	Negative charged surface: 143.107	Volume: 282.375
Hydrophobic surface: 470.39	Hydrophilic surface: 79.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.