MMsINC Database Search


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MMsINC code: MMs00265108

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

o1nc(nc1CCC(=O)NCCCOC(C)C)-c1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-13(2)22-12-6-11-18-15(21)9-10-16-19-17(20-23-16)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6088 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.27208	SlogP: 2.60047	Reactive groups: 0

Topological Properties
Globularity: 0.0266905	Sterimol/B1: 2.80409	Sterimol/B2: 2.97213	Sterimol/B3: 4.17589
Sterimol/B4: 5.62978	Sterimol/L: 22.2279

Surface and Volume Properties
Accessible surface: 648.316	Positive charged surface: 437.066	Negative charged surface: 211.25	Volume: 318.875
Hydrophobic surface: 501.784	Hydrophilic surface: 146.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.