MMsINC Database Search


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MMsINC code: MMs00853295

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCCCC1C

InChI:

InChI=1/C15H22N2O2/c1-9-7-5-6-8-17(9)15(19)14-10(2)13(12(4)18)11(3)16-14/h9,16H,5-8H2,1-4H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9629 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.88865	SlogP: 2.84874	Reactive groups: 0

Topological Properties
Globularity: 0.0942628	Sterimol/B1: 2.11785	Sterimol/B2: 2.79316	Sterimol/B3: 4.28363
Sterimol/B4: 7.0048	Sterimol/L: 13.8794

Surface and Volume Properties
Accessible surface: 504.368	Positive charged surface: 345.444	Negative charged surface: 158.923	Volume: 269.375
Hydrophobic surface: 417.998	Hydrophilic surface: 86.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.