NCID-ZINC05608748

MMsINC code: MMs02480385

• Type: Neutral
• Formula: C₂₈H₂₉N₅O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)C(=O)NN
• InChI: InChI=1/C28H29N5O5/c29-33-27(36)24(14-18-10-12-21(34)13-11-18)31-26(35)25(15-20-16-30-23-9-5-4-8-22(20)23)32-28(37)38-17-19-6-2-1-3-7-19/h1-13,16,24-25,30,34H,14-15,17,29H2,(H,31,35)(H,32,37)(H,33,36)/t24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=132.948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.57 g/mol
• logS: -5.62558
• SlogP: 2.69474
• Reactive groups: 0

Topological Properties

• Globularity: 0.228445
• Sterimol/B1: 2.18285
• Sterimol/B2: 5.95449
• Sterimol/B3: 6.77714
• Sterimol/B4: 11.2592
• Sterimol/L: 17.3764

Surface and Volume Properties

• Accessible surface: 828.934
• Positive charged surface: 490.163
• Negative charged surface: 336.133
• Volume: 482.625
• Hydrophobic surface: 559.351
• Hydrophilic surface: 269.583

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0