SIAL-ZINC04534233

MMsINC code: MMs03919149

• Type: Neutral
• Formula: C₂₆H₃₄N₈O₆
• SMILES: O=C(NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
• InChI: InChI=1/C26H34N8O6/c1-16(2)22(33-23(36)17-7-4-3-5-8-17)25(38)30-15-21(35)32-20(9-6-14-29-26(27)28)24(37)31-18-10-12-19(13-11-18)34(39)40/h3-5,7-8,10-13,16,20,22H,6,9,14-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,35)(H,33,36)(H4,27,28,29)/t20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=105.315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.608 g/mol
• logS: -6.11764
• SlogP: 0.85217
• Reactive groups: 0

Topological Properties

• Globularity: 0.0261561
• Sterimol/B1: 3.11112
• Sterimol/B2: 4.22429
• Sterimol/B3: 7.11076
• Sterimol/B4: 9.26301
• Sterimol/L: 24.8549

Surface and Volume Properties

• Accessible surface: 916.729
• Positive charged surface: 545.553
• Negative charged surface: 371.176
• Volume: 513
• Hydrophobic surface: 526.302
• Hydrophilic surface: 390.427

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: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0