PUBCHEM-ZINC05962769

MMsINC code: MMs03463042

• Type: Neutral
• Formula: C₂₁H₄₀N₄O₄
• SMILES: O=C(NC(CC(C)C)C(=O)NC(CC(C)C)C=O)C(NC(=O)C(N)C)CC(C)C
• InChI: InChI=1/C21H40N4O4/c1-12(2)8-16(11-26)23-20(28)17(9-13(3)4)25-21(29)18(10-14(5)6)24-19(27)15(7)22/h11-18H,8-10,22H2,1-7H3,(H,23,28)(H,24,27)(H,25,29)/t15-,16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=117.699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.575 g/mol
• logS: -4.83763
• SlogP: 1.1252
• Reactive groups: 1

Topological Properties

• Globularity: 0.120463
• Sterimol/B1: 2.4182
• Sterimol/B2: 4.47616
• Sterimol/B3: 6.96269
• Sterimol/B4: 7.34929
• Sterimol/L: 18.0581

Surface and Volume Properties

• Accessible surface: 752.222
• Positive charged surface: 538.759
• Negative charged surface: 213.462
• Volume: 427.25
• Hydrophobic surface: 455.319
• Hydrophilic surface: 296.903

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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