SIAL-ZINC04552285

MMsINC code: MMs03922498

• Type: Neutral
• Formula: C₂₃H₂₅N₅O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1nc[nH]c1)C(=O)N
• InChI: InChI=1/C23H25N5O5/c24-21(30)19(10-15-6-8-18(29)9-7-15)27-22(31)20(11-17-12-25-14-26-17)28-23(32)33-13-16-4-2-1-3-5-16/h1-9,12,14,19-20,29H,10-11,13H2,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=89.3652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.483 g/mol
• logS: -4.11289
• SlogP: 1.43194
• Reactive groups: 0

Topological Properties

• Globularity: 0.161352
• Sterimol/B1: 3.75551
• Sterimol/B2: 3.92604
• Sterimol/B3: 7.36903
• Sterimol/B4: 7.44577
• Sterimol/L: 17.5731

Surface and Volume Properties

• Accessible surface: 751.914
• Positive charged surface: 480.627
• Negative charged surface: 271.287
• Volume: 419.875
• Hydrophobic surface: 482.096
• Hydrophilic surface: 269.818

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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