SIAL-ZINC04533513

MMsINC code: MMs03918744

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CNC(=O)c1ccccc1)Cc1[nH]cnc1)CC(C)C
• InChI: InChI=1/C21H27N5O5/c1-13(2)8-17(21(30)31)26-20(29)16(9-15-10-22-12-24-15)25-18(27)11-23-19(28)14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,22,24)(H,23,28)(H,25,27)(H,26,29)(H,30,31)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=97.3775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.477 g/mol
• logS: -4.01792
• SlogP: 0.48247
• Reactive groups: 0

Topological Properties

• Globularity: 0.054925
• Sterimol/B1: 3.80245
• Sterimol/B2: 3.9214
• Sterimol/B3: 4.06205
• Sterimol/B4: 6.9366
• Sterimol/L: 20.5582

Surface and Volume Properties

• Accessible surface: 719.975
• Positive charged surface: 471.624
• Negative charged surface: 248.351
• Volume: 400.625
• Hydrophobic surface: 452.941
• Hydrophilic surface: 267.034

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 0