BACHEM-ZINC04899809

MMsINC code: MMs00485363

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)CCCCN)C(C)C
• InChI: InChI=1/C20H30N4O5/c1-13(2)17(20(28)29)24-19(27)15(10-6-7-11-21)23-16(25)12-22-18(26)14-8-4-3-5-9-14/h3-5,8-9,13,15,17H,6-7,10-12,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)/t15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=92.3879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.483 g/mol
• logS: -2.89941
• SlogP: 0.2556
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519391
• Sterimol/B1: 2.23021
• Sterimol/B2: 3.69191
• Sterimol/B3: 3.90284
• Sterimol/B4: 13.6427
• Sterimol/L: 18.3243

Surface and Volume Properties

• Accessible surface: 729.249
• Positive charged surface: 496.706
• Negative charged surface: 232.543
• Volume: 394.5
• Hydrophobic surface: 447.369
• Hydrophilic surface: 281.88

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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