NCID-ZINC05618564

MMsINC code: MMs02480927

• Type: Neutral
• Formula: C₃₀H₄₈N₈O₄
• SMILES: O=C(NCCN(C)C)c1c2c(c(cc1)C(=O)NCCN(C)C)c(ccc2C(=O)NCCN(C)C)C(=O)NCCN(C)C
• InChI: InChI=1/C30H48N8O4/c1-35(2)17-13-31-27(39)21-9-10-23(29(41)33-15-19-37(5)6)26-24(30(42)34-16-20-38(7)8)12-11-22(25(21)26)28(40)32-14-18-36(3)4/h9-12H,13-20H2,1-8H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)

Potential Energy
Epot(MMFF94)=211.014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.766 g/mol
• logS: -3.43884
• SlogP: 0.0054
• Reactive groups: 0

Topological Properties

• Globularity: 0.153802
• Sterimol/B1: 2.18411
• Sterimol/B2: 3.13585
• Sterimol/B3: 8.17472
• Sterimol/B4: 10.0062
• Sterimol/L: 20.3175

Surface and Volume Properties

• Accessible surface: 961.109
• Positive charged surface: 840.857
• Negative charged surface: 110.534
• Volume: 588.125
• Hydrophobic surface: 849.332
• Hydrophilic surface: 111.777

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0