SIAL-ZINC04544589

MMsINC code: MMs03921840

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC=O)CCCC)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C22H33N3O5/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=106.563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.522 g/mol
• logS: -4.94858
• SlogP: 1.63417
• Reactive groups: 0

Topological Properties

• Globularity: 0.189628
• Sterimol/B1: 2.32749
• Sterimol/B2: 4.79597
• Sterimol/B3: 7.02216
• Sterimol/B4: 8.10137
• Sterimol/L: 16.6619

Surface and Volume Properties

• Accessible surface: 713.231
• Positive charged surface: 483.741
• Negative charged surface: 229.49
• Volume: 416.125
• Hydrophobic surface: 460.475
• Hydrophilic surface: 252.756

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1