NCID-ZINC01689424

MMsINC code: MMs02321928

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄
• SMILES: OC(=O)C(NCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
• InChI: InChI=1/C21H26N2O4/c24-20(25)18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21(26)27)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-19,22-23H,3,8-9,14-15H2,(H,24,25)(H,26,27)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=91.3575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.449 g/mol
• logS: -3.25721
• SlogP: 3.1787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500148
• Sterimol/B1: 3.08706
• Sterimol/B2: 3.62667
• Sterimol/B3: 5.31956
• Sterimol/B4: 5.34753
• Sterimol/L: 21.147

Surface and Volume Properties

• Accessible surface: 699.981
• Positive charged surface: 442.345
• Negative charged surface: 257.636
• Volume: 368.625
• Hydrophobic surface: 518.395
• Hydrophilic surface: 181.586

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: 1