BACHEM-ZINC04899761

MMsINC code: MMs00485299

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₆
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1N(CCC1)C(=O)CN)C(CC)C)CO
• InChI: InChI=1/C16H28N4O6/c1-3-9(2)13(15(24)18-10(8-21)16(25)26)19-14(23)11-5-4-6-20(11)12(22)7-17/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,24)(H,19,23)(H,25,26)/t9-,10-,11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=123.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.422 g/mol
• logS: -1.28527
• SlogP: -1.9713
• Reactive groups: 0

Topological Properties

• Globularity: 0.106263
• Sterimol/B1: 2.51573
• Sterimol/B2: 3.69558
• Sterimol/B3: 6.58015
• Sterimol/B4: 6.61366
• Sterimol/L: 16.673

Surface and Volume Properties

• Accessible surface: 620.383
• Positive charged surface: 466.087
• Negative charged surface: 154.296
• Volume: 345.5
• Hydrophobic surface: 342.675
• Hydrophilic surface: 277.708

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1