PUBCHEM-ZINC06190721

MMsINC code: MMs03590956

• Type: Neutral
• Formula: C₂₂H₃₄N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C22H34N4O5/c1-13(2)17(20(29)24-14(3)18(23)27)26-19(28)16(12-15-10-8-7-9-11-15)25-21(30)31-22(4,5)6/h7-11,13-14,16-17H,12H2,1-6H3,(H2,23,27)(H,24,29)(H,25,30)(H,26,28)/t14-,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=108.131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.537 g/mol
• logS: -4.33259
• SlogP: 1.25317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0734083
• Sterimol/B1: 2.11453
• Sterimol/B2: 3.84863
• Sterimol/B3: 6.39568
• Sterimol/B4: 7.23611
• Sterimol/L: 19.1828

Surface and Volume Properties

• Accessible surface: 724.389
• Positive charged surface: 483.169
• Negative charged surface: 241.22
• Volume: 424
• Hydrophobic surface: 447.488
• Hydrophilic surface: 276.901

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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