NIH-ZINC04014000

MMsINC code: MMs02526972

• Type: Neutral
• Formula: C₂₈H₂₅N₃O₅
• SMILES: o1cccc1C1CC(=O)C2C(=NC(C)=C(C(=O)Nc3nc(ccc3)C)C2c2cc3OCOc3cc2)C1
• InChI: InChI=1/C28H25N3O5/c1-15-5-3-7-24(29-15)31-28(33)25-16(2)30-19-11-18(21-6-4-10-34-21)12-20(32)27(19)26(25)17-8-9-22-23(13-17)36-14-35-22/h3-10,13,18,26-27H,11-12,14H2,1-2H3,(H,29,31,33)/t18-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=96.4454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.524 g/mol
• logS: -5.2318
• SlogP: 4.92552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950384
• Sterimol/B1: 2.21514
• Sterimol/B2: 2.95298
• Sterimol/B3: 6.53045
• Sterimol/B4: 9.86924
• Sterimol/L: 19.9282

Surface and Volume Properties

• Accessible surface: 761.625
• Positive charged surface: 465.913
• Negative charged surface: 295.712
• Volume: 448.625
• Hydrophobic surface: 633.05
• Hydrophilic surface: 128.575

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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