IBS-ZINC05428387

MMsINC code: MMs01946817

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₆
• SMILES: O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(CC(=O)N)C(O)=O)c1ccccc1
• InChI: InChI=1/C21H29N3O6/c1-20(2,3)30-19(29)24-11-9-21(10-12-24,14-7-5-4-6-8-14)18(28)23-15(17(26)27)13-16(22)25/h4-8,15H,9-13H2,1-3H3,(H2,22,25)(H,23,28)(H,26,27)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=79.4737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.478 g/mol
• logS: -3.17533
• SlogP: 1.4001
• Reactive groups: 0

Topological Properties

• Globularity: 0.110635
• Sterimol/B1: 3.89711
• Sterimol/B2: 4.28998
• Sterimol/B3: 4.90714
• Sterimol/B4: 7.85134
• Sterimol/L: 16.6805

Surface and Volume Properties

• Accessible surface: 672.545
• Positive charged surface: 465.618
• Negative charged surface: 206.927
• Volume: 393.25
• Hydrophobic surface: 425.966
• Hydrophilic surface: 246.579

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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