ANALYTICONDISCOVERY-ZINC08297331

MMsINC code: MMs00039783

• Type: Neutral
• Formula: C₂₆H₂₉N₅O₆
• SMILES: O1C2C(OCC2NC(=O)Nc2cc(OC)cc(OC)c2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
• InChI: InChI=1/C26H29N5O6/c1-33-17-6-4-15(5-7-17)20-8-9-27-25(29-20)30-21-13-36-24-22(14-37-23(21)24)31-26(32)28-16-10-18(34-2)12-19(11-16)35-3/h4-12,21-24H,13-14H2,1-3H3,(H,27,29,30)(H2,28,31,32)/t21-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=123.665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.547 g/mol
• logS: -5.65287
• SlogP: 2.9378
• Reactive groups: 0

Topological Properties

• Globularity: 0.0168785
• Sterimol/B1: 2.86864
• Sterimol/B2: 2.91271
• Sterimol/B3: 4.46811
• Sterimol/B4: 7.15407
• Sterimol/L: 27.4867

Surface and Volume Properties

• Accessible surface: 846.42
• Positive charged surface: 651.632
• Negative charged surface: 189.953
• Volume: 468.375
• Hydrophobic surface: 683.812
• Hydrophilic surface: 162.608

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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