NCID-ZINC05956930

MMsINC code: MMs02513658

• Type: Neutral
• Formula: C₂₅H₄₃N₇O₇
• SMILES: O=C(NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)C)C(C)C)C
• InChI: InChI=1/C25H43N7O7/c1-13(2)20(23(37)28-11-18(34)26-7)31-19(35)12-27-22(36)17-9-8-10-32(17)25(39)15(5)29-24(38)21(14(3)4)30-16(6)33/h13-15,17,20-21H,8-12H2,1-7H3,(H,26,34)(H,27,36)(H,28,37)(H,29,38)(H,30,33)(H,31,35)/t15-,17-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=140.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.661 g/mol
• logS: -3.04099
• SlogP: -2.238
• Reactive groups: 0

Topological Properties

• Globularity: 0.0407774
• Sterimol/B1: 1.99494
• Sterimol/B2: 3.61962
• Sterimol/B3: 5.43843
• Sterimol/B4: 11.3997
• Sterimol/L: 26.8683

Surface and Volume Properties

• Accessible surface: 927.334
• Positive charged surface: 666.659
• Negative charged surface: 260.676
• Volume: 528.875
• Hydrophobic surface: 592.182
• Hydrophilic surface: 335.152

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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