ANALYTICONDISCOVERY-ZINC05433639

MMsINC code: MMs00037443

• Type: Neutral
• Formula: C₂₆H₂₄N₄O₇
• SMILES: O1C2C(OCC2OC(=O)Nc2cc(ccc2)C(=O)C)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
• InChI: InChI=1/C26H24N4O7/c1-14(31)15-3-2-4-17(9-15)28-26(32)37-22-12-34-23-19(11-33-24(22)23)30-25-27-8-7-18(29-25)16-5-6-20-21(10-16)36-13-35-20/h2-10,19,22-24H,11-13H2,1H3,(H,28,32)(H,27,29,30)/t19-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=124.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.499 g/mol
• logS: -6.0047
• SlogP: 3.2703
• Reactive groups: 0

Topological Properties

• Globularity: 0.0216076
• Sterimol/B1: 2.3228
• Sterimol/B2: 2.98608
• Sterimol/B3: 4.56961
• Sterimol/B4: 6.74362
• Sterimol/L: 25.2807

Surface and Volume Properties

• Accessible surface: 817.51
• Positive charged surface: 555.39
• Negative charged surface: 256.426
• Volume: 445.625
• Hydrophobic surface: 598.778
• Hydrophilic surface: 218.732

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 2
• Oprea's lead like rule: 0