IBS-ZINC04027453

MMsINC code: MMs01875292

• Type: Neutral
• Formula: C₂₀H₃₁N₅O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C20H31N5O5/c1-13(2)11-16(25-20(29)30-12-14-7-4-3-5-8-14)17(26)24-15(18(27)28)9-6-10-23-19(21)22/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=21.8227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.498 g/mol
• logS: -4.05974
• SlogP: 1.42657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0670159
• Sterimol/B1: 1.96907
• Sterimol/B2: 3.83608
• Sterimol/B3: 6.53232
• Sterimol/B4: 8.75069
• Sterimol/L: 21.4931

Surface and Volume Properties

• Accessible surface: 766.598
• Positive charged surface: 511.813
• Negative charged surface: 254.784
• Volume: 405.25
• Hydrophobic surface: 416.115
• Hydrophilic surface: 350.483

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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