ANALYTICONDISCOVERY-ZINC05438746

MMsINC code: MMs00038272

• Type: Neutral
• Formula: C₂₆H₂₆N₄O₅
• SMILES: O1C2C(OCC2NC(=O)CCC(O)=O)C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C1
• InChI: InChI=1/C26H26N4O5/c31-22(10-11-23(32)33)28-20-14-34-25-21(15-35-24(20)25)30-26-27-13-12-19(29-26)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,12-13,20-21,24-25H,10-11,14-15H2,(H,28,31)(H,32,33)(H,27,29,30)/t20-,21-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=100.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.517 g/mol
• logS: -6.02271
• SlogP: 2.7383
• Reactive groups: 0

Topological Properties

• Globularity: 0.0119292
• Sterimol/B1: 3.25644
• Sterimol/B2: 3.59631
• Sterimol/B3: 3.6619
• Sterimol/B4: 8.87889
• Sterimol/L: 26.5265

Surface and Volume Properties

• Accessible surface: 801.346
• Positive charged surface: 509.155
• Negative charged surface: 275.584
• Volume: 442.625
• Hydrophobic surface: 591.308
• Hydrophilic surface: 210.038

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