MMsINC Database Search


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MMsINC code: MMs00677182

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)NC2CCCCC2)c(cc1)C)C

InChI:

InChI=1/C16H22N2O3/c1-11-8-9-12(15(19)21-2)10-14(11)18-16(20)17-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2122 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -3.44153	SlogP: 3.23582	Reactive groups: 0

Topological Properties
Globularity: 0.0538443	Sterimol/B1: 2.03367	Sterimol/B2: 3.73477	Sterimol/B3: 3.93102
Sterimol/B4: 9.18619	Sterimol/L: 16.0981

Surface and Volume Properties
Accessible surface: 565.585	Positive charged surface: 418.591	Negative charged surface: 146.994	Volume: 289
Hydrophobic surface: 478.169	Hydrophilic surface: 87.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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.