MMsINC Database Search


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MMsINC code: MMs01174975

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NCCCOC

InChI:

InChI=1/C15H22N2O4/c1-20-9-4-7-16-14(18)13-5-2-3-8-17(13)15(19)12-6-10-21-11-12/h6,10-11,13H,2-5,7-9H2,1H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4055 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.2948	SlogP: 1.427	Reactive groups: 0

Topological Properties
Globularity: 0.05895	Sterimol/B1: 3.09201	Sterimol/B2: 3.79048	Sterimol/B3: 5.63537
Sterimol/B4: 6.02833	Sterimol/L: 15.9728

Surface and Volume Properties
Accessible surface: 560.214	Positive charged surface: 404.874	Negative charged surface: 155.34	Volume: 286.25
Hydrophobic surface: 486.825	Hydrophilic surface: 73.389

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.