BACHEM-ZINC04899798

MMsINC code: MMs00485347

• Type: Neutral
• Formula: C₁₈H₂₈N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(O)=O
• InChI: InChI=1/C18H28N4O6/c19-8-2-1-3-14(18(27)28)21-17(26)15(22-16(25)13(20)10-23)9-11-4-6-12(24)7-5-11/h4-7,13-15,23-24H,1-3,8-10,19-20H2,(H,21,26)(H,22,25)(H,27,28)/t13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=106.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.444 g/mol
• logS: -1.18443
• SlogP: -1.56253
• Reactive groups: 0

Topological Properties

• Globularity: 0.14258
• Sterimol/B1: 4.75062
• Sterimol/B2: 4.94164
• Sterimol/B3: 5.22177
• Sterimol/B4: 6.97703
• Sterimol/L: 16.7971

Surface and Volume Properties

• Accessible surface: 677.404
• Positive charged surface: 479.962
• Negative charged surface: 197.442
• Volume: 370.875
• Hydrophobic surface: 318.299
• Hydrophilic surface: 359.105

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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