SIAL-ZINC04534144

MMsINC code: MMs03919123

• Type: Neutral
• Formula: C₂₇H₄₀N₈O₆
• SMILES: OC(=O)C(NC(=O)CNC(=O)C1N(CCC1)C(=O)C1N(CCC1)C(=O)C(N)CCCNC(N)=N)Cc1ccccc1
• InChI: InChI=1/C27H40N8O6/c28-18(9-4-12-31-27(29)30)24(38)35-14-6-11-21(35)25(39)34-13-5-10-20(34)23(37)32-16-22(36)33-19(26(40)41)15-17-7-2-1-3-8-17/h1-3,7-8,18-21H,4-6,9-16,28H2,(H,32,37)(H,33,36)(H,40,41)(H4,29,30,31)/t18-,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=121.708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.667 g/mol
• logS: -3.41425
• SlogP: -1.51276
• Reactive groups: 0

Topological Properties

• Globularity: 0.054699
• Sterimol/B1: 2.28594
• Sterimol/B2: 4.401
• Sterimol/B3: 4.55154
• Sterimol/B4: 13.3648
• Sterimol/L: 23.4174

Surface and Volume Properties

• Accessible surface: 944.761
• Positive charged surface: 660.33
• Negative charged surface: 284.432
• Volume: 537.25
• Hydrophobic surface: 565.504
• Hydrophilic surface: 379.257

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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