PUBCHEM-ZINC06134952

MMsINC code: MMs03555100

• Type: Neutral
• Formula: C₂₄H₃₄N₄O₆
• SMILES: O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C24H34N4O6/c1-14(2)12-17(21(25)30)26-23(32)20(15(3)4)27-22(31)18-10-11-19(29)28(18)24(33)34-13-16-8-6-5-7-9-16/h5-9,14-15,17-18,20H,10-13H2,1-4H3,(H2,25,30)(H,26,32)(H,27,31)/t17-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=98.3946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.558 g/mol
• logS: -5.03555
• SlogP: 1.7376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0764941
• Sterimol/B1: 2.17795
• Sterimol/B2: 4.86941
• Sterimol/B3: 6.68962
• Sterimol/B4: 6.80635
• Sterimol/L: 21.0177

Surface and Volume Properties

• Accessible surface: 794.611
• Positive charged surface: 528.609
• Negative charged surface: 266.003
• Volume: 453.875
• Hydrophobic surface: 534.405
• Hydrophilic surface: 260.206

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0