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MMsINC code: MMs01653744

Type: Tautomer
Formula: C₁₇H₂₇N₃O₃

SMILES:

Oc1c(cc(cc1C)CNC(=O)CN(CC(=O)NCCC)C)C

InChI:

InChI=1/C17H27N3O3/c1-5-6-18-15(21)10-20(4)11-16(22)19-9-14-7-12(2)17(23)13(3)8-14/h7-8,23H,5-6,9-11H2,1-4H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8775 kcal/mol

Physical Properties
Molecular Weight: 321.421 g/mol	logS: -2.08944	SlogP: 1.34964	Reactive groups: 0

Topological Properties
Globularity: 0.029631	Sterimol/B1: 3.28939	Sterimol/B2: 3.64448	Sterimol/B3: 4.42732
Sterimol/B4: 4.9265	Sterimol/L: 21.3865

Surface and Volume Properties
Accessible surface: 647.411	Positive charged surface: 490.901	Negative charged surface: 156.51	Volume: 329.75
Hydrophobic surface: 495.049	Hydrophilic surface: 152.362

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01653743
ENAMINE-ZINC06083694