MDPI-ZINC03851926

MMsINC code: MMs02183572

• Type: Neutral
• Formula: C₂₄H₃₈N₄O₆
• SMILES: OC(=O)CCC(NC(=O)C(NC(=O)CCCCNC(=O)C12CC3CC(C1)CC(C2)C3)C)C(=O)N
• InChI: InChI=1/C24H38N4O6/c1-14(22(33)28-18(21(25)32)5-6-20(30)31)27-19(29)4-2-3-7-26-23(34)24-11-15-8-16(12-24)10-17(9-15)13-24/h14-18H,2-13H2,1H3,(H2,25,32)(H,26,34)(H,27,29)(H,28,33)(H,30,31)/t14-,15-,16+,17-,18+,24-/m0/s1

Potential Energy
Epot(MMFF94)=64.0682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.59 g/mol
• logS: -4.47688
• SlogP: 0.8289
• Reactive groups: 0

Topological Properties

• Globularity: 0.0249933
• Sterimol/B1: 2.51936
• Sterimol/B2: 3.60754
• Sterimol/B3: 4.42037
• Sterimol/B4: 7.54064
• Sterimol/L: 24.8869

Surface and Volume Properties

• Accessible surface: 817.944
• Positive charged surface: 595.881
• Negative charged surface: 222.063
• Volume: 458.375
• Hydrophobic surface: 504.284
• Hydrophilic surface: 313.66

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0