PUBCHEM-ZINC06491426

MMsINC code: MMs03765053

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₄
• SMILES: OCC(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C1NCCC1)C)Cc1ccccc1
• InChI: InChI=1/C22H32N4O4/c1-15(24-20(28)18-9-5-11-23-18)22(30)26-12-6-10-19(26)21(29)25-17(14-27)13-16-7-3-2-4-8-16/h2-4,7-8,15,17-19,23,27H,5-6,9-14H2,1H3,(H,24,28)(H,25,29)/t15-,17+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=110.041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.522 g/mol
• logS: -2.828
• SlogP: -0.04613
• Reactive groups: 0

Topological Properties

• Globularity: 0.143189
• Sterimol/B1: 2.88081
• Sterimol/B2: 4.78774
• Sterimol/B3: 7.23389
• Sterimol/B4: 8.34046
• Sterimol/L: 16.9098

Surface and Volume Properties

• Accessible surface: 736.997
• Positive charged surface: 529.351
• Negative charged surface: 207.646
• Volume: 409.875
• Hydrophobic surface: 572.482
• Hydrophilic surface: 164.515

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