PUBCHEM-ZINC06015647

MMsINC code: MMs03491361

• Type: Neutral
• Formula: C₂₇H₂₅N₃O₅
• SMILES: o1cccc1C1CC(=O)C2=C(N=C(C)C(C(=O)Nc3ncccc3)C2c2cc(OC)c(O)cc2)C1
• InChI: InChI=1/C27H25N3O5/c1-15-24(27(33)30-23-7-3-4-10-28-23)25(16-8-9-19(31)22(14-16)34-2)26-18(29-15)12-17(13-20(26)32)21-6-5-11-35-21/h3-11,14,17,24-25,31H,12-13H2,1-2H3,(H,28,30,33)/t17-,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=106.707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.513 g/mol
• logS: -4.65174
• SlogP: 4.6026
• Reactive groups: 1

Topological Properties

• Globularity: 0.241299
• Sterimol/B1: 2.21111
• Sterimol/B2: 4.58099
• Sterimol/B3: 7.61468
• Sterimol/B4: 10.6373
• Sterimol/L: 16.2964

Surface and Volume Properties

• Accessible surface: 757.487
• Positive charged surface: 490.52
• Negative charged surface: 266.966
• Volume: 437.75
• Hydrophobic surface: 622.034
• Hydrophilic surface: 135.453

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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