PUBCHEM-ZINC04534080

MMsINC code: MMs03130885

• Type: Neutral
• Formula: C₂₀H₃₀N₆O₆
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C(C)C)C
• InChI: InChI=1/C20H30N6O6/c1-10(2)16(25-19(29)13(5)22-17(27)11(3)21)20(30)23-12(4)18(28)24-14-6-8-15(9-7-14)26(31)32/h6-13,16H,21H2,1-5H3,(H,22,27)(H,23,30)(H,24,28)(H,25,29)/t11-,12-,13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=135.797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.496 g/mol
• logS: -4.29865
• SlogP: 0.0307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0475897
• Sterimol/B1: 2.32219
• Sterimol/B2: 3.88192
• Sterimol/B3: 6.25225
• Sterimol/B4: 6.99684
• Sterimol/L: 23.2429

Surface and Volume Properties

• Accessible surface: 754.304
• Positive charged surface: 436.262
• Negative charged surface: 318.042
• Volume: 419.25
• Hydrophobic surface: 396.062
• Hydrophilic surface: 358.242

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 0