AURORAFEINCHEMIE-ZINC04027282

MMsINC code: MMs00462114

• Type: Neutral
• Formula: C₂₀H₃₁N₅O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C20H31N5O5/c1-20(2,3)30-19(29)25-15(12-13-8-5-4-6-9-13)16(26)24-14(17(27)28)10-7-11-23-18(21)22/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=39.9394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.498 g/mol
• logS: -3.54342
• SlogP: 0.95504
• Reactive groups: 0

Topological Properties

• Globularity: 0.155514
• Sterimol/B1: 3.22268
• Sterimol/B2: 3.58489
• Sterimol/B3: 6.31275
• Sterimol/B4: 10.2032
• Sterimol/L: 17.725

Surface and Volume Properties

• Accessible surface: 731.967
• Positive charged surface: 482.643
• Negative charged surface: 249.325
• Volume: 407.25
• Hydrophobic surface: 395.35
• Hydrophilic surface: 336.617

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