ANALYTICONDISCOVERY-ZINC05413925

MMsINC code: MMs00036849

• Type: Neutral
• Formula: C₂₅H₃₀N₄O₅
• SMILES: O1C2C(OCC2NC(=O)CC2(CCCC2)CC(O)=O)C(Nc2nc(ccn2)-c2ccccc2)C1
• InChI: InChI=1/C25H30N4O5/c30-20(12-25(13-21(31)32)9-4-5-10-25)27-18-14-33-23-19(15-34-22(18)23)29-24-26-11-8-17(28-24)16-6-2-1-3-7-16/h1-3,6-8,11,18-19,22-23H,4-5,9-10,12-15H2,(H,27,30)(H,31,32)(H,26,28,29)/t18-,19-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=107.419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.538 g/mol
• logS: -5.75694
• SlogP: 2.6317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0456796
• Sterimol/B1: 2.97766
• Sterimol/B2: 4.95264
• Sterimol/B3: 4.98343
• Sterimol/B4: 7.29928
• Sterimol/L: 22.7898

Surface and Volume Properties

• Accessible surface: 771.775
• Positive charged surface: 542.518
• Negative charged surface: 223.721
• Volume: 436.25
• Hydrophobic surface: 592.331
• Hydrophilic surface: 179.444

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