NCID-ZINC04830555

MMsINC code: MMs02410742

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NCCCCC(NC(=O)c1ccc(NC)cc1)C(O)=O
• InChI: InChI=1/C22H27N3O5/c1-23-18-12-10-17(11-13-18)20(26)25-19(21(27)28)9-5-6-14-24-22(29)30-15-16-7-3-2-4-8-16/h2-4,7-8,10-13,19,23H,5-6,9,14-15H2,1H3,(H,24,29)(H,25,26)(H,27,28)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=57.6547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.474 g/mol
• logS: -3.94591
• SlogP: 3.2744
• Reactive groups: 0

Topological Properties

• Globularity: 0.0348472
• Sterimol/B1: 2.37479
• Sterimol/B2: 2.66729
• Sterimol/B3: 4.36623
• Sterimol/B4: 11.742
• Sterimol/L: 21.563

Surface and Volume Properties

• Accessible surface: 774.508
• Positive charged surface: 512.97
• Negative charged surface: 261.538
• Volume: 400.25
• Hydrophobic surface: 562.575
• Hydrophilic surface: 211.933

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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