PUBCHEM-ZINC06412349

MMsINC code: MMs03715544

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₅
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C)C(CC)C)Cc1ccccc1
• InChI: InChI=1/C22H31N3O5/c1-4-14(2)19(23-15(3)26)21(28)25-12-8-11-18(25)20(27)24-17(22(29)30)13-16-9-6-5-7-10-16/h5-7,9-10,14,17-19H,4,8,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,29,30)/t14-,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=119.444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.506 g/mol
• logS: -3.63318
• SlogP: 1.34027
• Reactive groups: 0

Topological Properties

• Globularity: 0.19295
• Sterimol/B1: 2.52034
• Sterimol/B2: 5.52601
• Sterimol/B3: 6.51844
• Sterimol/B4: 6.7418
• Sterimol/L: 14.1391

Surface and Volume Properties

• Accessible surface: 680.383
• Positive charged surface: 450.899
• Negative charged surface: 229.484
• Volume: 407.625
• Hydrophobic surface: 510.14
• Hydrophilic surface: 170.243

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