NCID-ZINC05706607

MMsINC code: MMs02487327

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C25H29N3O5/c1-2-3-12-21(28-25(32)33-16-17-9-5-4-6-10-17)23(29)27-22(24(30)31)14-18-15-26-20-13-8-7-11-19(18)20/h4-11,13,15,21-22,26H,2-3,12,14,16H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=75.1121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.523 g/mol
• logS: -5.45493
• SlogP: 4.03137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862703
• Sterimol/B1: 2.47384
• Sterimol/B2: 2.56973
• Sterimol/B3: 5.77338
• Sterimol/B4: 11.3895
• Sterimol/L: 18.0759

Surface and Volume Properties

• Accessible surface: 733.295
• Positive charged surface: 456.998
• Negative charged surface: 274.039
• Volume: 435.5
• Hydrophobic surface: 499.109
• Hydrophilic surface: 234.186

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: 0
• Oprea's lead like rule: 0