ANALYTICONDISCOVERY-ZINC05399505

MMsINC code: MMs00036339

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₅
• SMILES: O1C2C(OCC2NC(=O)CCCC(O)=O)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C23H29N5O5/c1-28(2)15-8-6-14(7-9-15)16-10-11-24-23(26-16)27-18-13-33-21-17(12-32-22(18)21)25-19(29)4-3-5-20(30)31/h6-11,17-18,21-22H,3-5,12-13H2,1-2H3,(H,25,29)(H,30,31)(H,24,26,27)/t17-,18-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=98.6971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.515 g/mol
• logS: -3.72551
• SlogP: 1.5274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0132232
• Sterimol/B1: 1.969
• Sterimol/B2: 3.62716
• Sterimol/B3: 3.63953
• Sterimol/B4: 9.29797
• Sterimol/L: 26.7082

Surface and Volume Properties

• Accessible surface: 792.435
• Positive charged surface: 599.596
• Negative charged surface: 187.529
• Volume: 430.875
• Hydrophobic surface: 578.082
• Hydrophilic surface: 214.353

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0