PUBCHEM-ZINC06415992

MMsINC code: MMs03717071

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₄
• SMILES: O=C(NC(Cc1ccccc1)C=O)C1N(CCC1)C(=O)C(NC(=O)C1NCCC1)C
• InChI: InChI=1/C22H30N4O4/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/h2-4,7-8,14-15,17-19,23H,5-6,9-13H2,1H3,(H,24,28)(H,25,29)/t15-,17+,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=115.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.506 g/mol
• logS: -3.06309
• SlogP: 0.16047
• Reactive groups: 1

Topological Properties

• Globularity: 0.128498
• Sterimol/B1: 2.77582
• Sterimol/B2: 4.75475
• Sterimol/B3: 7.44312
• Sterimol/B4: 8.29142
• Sterimol/L: 16.9166

Surface and Volume Properties

• Accessible surface: 721.645
• Positive charged surface: 498.837
• Negative charged surface: 222.807
• Volume: 406.25
• Hydrophobic surface: 551.735
• Hydrophilic surface: 169.91

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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