NIH-ZINC04388794

MMsINC code: MMs02535125

• Type: Neutral
• Formula: C₂₂H₄₀N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C22H40N4O5/c1-8-13(3)16(25-21(30)31-22(5,6)7)19(28)24-17(14(4)9-2)20(29)26-12-10-11-15(26)18(23)27/h13-17H,8-12H2,1-7H3,(H2,23,27)(H,24,28)(H,25,30)/t13-,14+,15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=130.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.585 g/mol
• logS: -4.38359
• SlogP: 1.933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934106
• Sterimol/B1: 2.67864
• Sterimol/B2: 3.34583
• Sterimol/B3: 5.65794
• Sterimol/B4: 7.88049
• Sterimol/L: 18.9818

Surface and Volume Properties

• Accessible surface: 737.224
• Positive charged surface: 521.056
• Negative charged surface: 216.167
• Volume: 442.125
• Hydrophobic surface: 473.927
• Hydrophilic surface: 263.297

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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