MMsINC Database Search


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MMsINC code: MMs01030476

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CCCNCc1c2c(n(C)c1C(O)=O)cccc2)CC

InChI:

InChI=1/C16H22N2O3/c1-3-21-10-6-9-17-11-13-12-7-4-5-8-14(12)18(2)15(13)16(19)20/h4-5,7-8,17H,3,6,9-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.009 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.10323	SlogP: 3.0183	Reactive groups: 0

Topological Properties
Globularity: 0.0497398	Sterimol/B1: 2.13173	Sterimol/B2: 4.71663	Sterimol/B3: 5.58178
Sterimol/B4: 6.06219	Sterimol/L: 17.3275

Surface and Volume Properties
Accessible surface: 576.685	Positive charged surface: 421.299	Negative charged surface: 150.187	Volume: 294.625
Hydrophobic surface: 448.097	Hydrophilic surface: 128.588

Pharmacophoric Properties
Hydrogen bond donors: 3	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.