ANALYTICONDISCOVERY-ZINC05398972

MMsINC code: MMs00036269

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₆
• SMILES: O1C2C(OCC2OC(=O)Nc2ccccc2C(OC)=O)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C27H29N5O6/c1-32(2)17-10-8-16(9-11-17)19-12-13-28-26(29-19)30-21-14-36-24-22(15-37-23(21)24)38-27(34)31-20-7-5-4-6-18(20)25(33)35-3/h4-13,21-24H,14-15H2,1-3H3,(H,31,34)(H,28,29,30)/t21-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=142.109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.558 g/mol
• logS: -6.04647
• SlogP: 3.1916
• Reactive groups: 0

Topological Properties

• Globularity: 0.042898
• Sterimol/B1: 1.969
• Sterimol/B2: 5.09348
• Sterimol/B3: 5.96934
• Sterimol/B4: 8.4426
• Sterimol/L: 26.3728

Surface and Volume Properties

• Accessible surface: 862.544
• Positive charged surface: 651.202
• Negative charged surface: 206.026
• Volume: 480.25
• Hydrophobic surface: 717.254
• Hydrophilic surface: 145.29

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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