ANALYTICONDISCOVERY-ZINC05434072

MMsINC code: MMs00037969

• Type: Neutral
• Formula: C₂₈H₂₃N₅O₄
• SMILES: O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1
• InChI: InChI=1/C28H23N5O4/c29-14-17-5-3-8-19(13-17)21-11-12-30-27(31-21)32-23-15-35-26-24(16-36-25(23)26)37-28(34)33-22-10-4-7-18-6-1-2-9-20(18)22/h1-13,23-26H,15-16H2,(H,33,34)(H,30,31,32)/t23-,24+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=128.432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.523 g/mol
• logS: -7.96614
• SlogP: 4.36388
• Reactive groups: 0

Topological Properties

• Globularity: 0.0235953
• Sterimol/B1: 2.82421
• Sterimol/B2: 3.55923
• Sterimol/B3: 4.50886
• Sterimol/B4: 7.28304
• Sterimol/L: 24.8842

Surface and Volume Properties

• Accessible surface: 806.659
• Positive charged surface: 502.281
• Negative charged surface: 288.84
• Volume: 456.625
• Hydrophobic surface: 617.813
• Hydrophilic surface: 188.846

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