NCID-ZINC05848086

MMsINC code: MMs02507170

• Type: Neutral
• Formula: C₂₇H₂₇N₅O₅
• SMILES: O=C1NCC(=O)NC(Cc2c([nH]c3c2cccc3)-c2[nH]c3c(c2CC1NC(=O)C)cccc3)C(OC)=O
• InChI: InChI=1/C27H27N5O5/c1-14(33)29-21-11-17-15-7-3-5-9-19(15)31-24(17)25-18(16-8-4-6-10-20(16)32-25)12-22(27(36)37-2)30-23(34)13-28-26(21)35/h3-10,21-22,31-32H,11-13H2,1-2H3,(H,28,35)(H,29,33)(H,30,34)/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=194.976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.543 g/mol
• logS: -5.4808
• SlogP: 1.69344
• Reactive groups: 0

Topological Properties

• Globularity: 0.141919
• Sterimol/B1: 3.50746
• Sterimol/B2: 5.29035
• Sterimol/B3: 5.42588
• Sterimol/B4: 7.32678
• Sterimol/L: 15.5636

Surface and Volume Properties

• Accessible surface: 677.902
• Positive charged surface: 444.794
• Negative charged surface: 227.272
• Volume: 452.875
• Hydrophobic surface: 521.317
• Hydrophilic surface: 156.585

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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