PUBCHEM-ZINC04536046

MMsINC code: MMs03131123

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N
• InChI: InChI=1/C21H30N4O5/c1-14(2)11-16(19(27)23-12-18(22)26)24-20(28)17-9-6-10-25(17)21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=77.9037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.494 g/mol
• logS: -4.23734
• SlogP: 1.1864
• Reactive groups: 0

Topological Properties

• Globularity: 0.109362
• Sterimol/B1: 2.22284
• Sterimol/B2: 5.44629
• Sterimol/B3: 6.20693
• Sterimol/B4: 6.62737
• Sterimol/L: 19.9253

Surface and Volume Properties

• Accessible surface: 749.769
• Positive charged surface: 511.161
• Negative charged surface: 238.608
• Volume: 403
• Hydrophobic surface: 509.571
• Hydrophilic surface: 240.198

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1