NCID-ZINC04877276

MMsINC code: MMs02411351

• Type: Neutral
• Formula: C₂₄H₂₈N₆O₉
• SMILES: O=C1NC(=NC=C1N(CCN(C=O)c1ccc(cc1)C(=O)NC(CCC(OC)=O)C(OC)=O)C=O)NC(=O)C
• InChI: InChI=1/C24H28N6O9/c1-15(33)26-24-25-12-19(22(36)28-24)30(14-32)11-10-29(13-31)17-6-4-16(5-7-17)21(35)27-18(23(37)39-3)8-9-20(34)38-2/h4-7,12-14,18H,8-11H2,1-3H3,(H,27,35)(H2,25,26,28,33,36)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=117.97 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.521 g/mol
• logS: -3.76378
• SlogP: -1.2043
• Reactive groups: 1

Topological Properties

• Globularity: 0.0421967
• Sterimol/B1: 4.37302
• Sterimol/B2: 4.72494
• Sterimol/B3: 5.88768
• Sterimol/B4: 7.41879
• Sterimol/L: 24.9065

Surface and Volume Properties

• Accessible surface: 878.011
• Positive charged surface: 608.34
• Negative charged surface: 269.67
• Volume: 483.125
• Hydrophobic surface: 544.285
• Hydrophilic surface: 333.726

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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