MMsINC Database Search


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MMsINC code: MMs01389948

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(CCN1C(=O)C(NC1=O)(CC)C)c1c(cccc1C)C

InChI:

InChI=1/C16H22N2O3/c1-5-16(4)14(19)18(15(20)17-16)9-10-21-13-11(2)7-6-8-12(13)3/h6-8H,5,9-10H2,1-4H3,(H,17,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.29 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.05634	SlogP: 2.40274	Reactive groups: 0

Topological Properties
Globularity: 0.0805539	Sterimol/B1: 2.95794	Sterimol/B2: 3.29249	Sterimol/B3: 4.42684
Sterimol/B4: 6.42159	Sterimol/L: 14.1164

Surface and Volume Properties
Accessible surface: 513.307	Positive charged surface: 327.616	Negative charged surface: 185.692	Volume: 293.125
Hydrophobic surface: 396.22	Hydrophilic surface: 117.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.