PUBCHEM-ZINC06176824

MMsINC code: MMs03582485

• Type: Neutral
• Formula: C₂₆H₂₈N₆O₃
• SMILES: O1CCCC1Cn1nnnc1C(N1CCCc2c1cccc2)c1cc2c(nc1O)cc(OC)cc2
• InChI: InChI=1/C26H28N6O3/c1-34-19-11-10-18-14-21(26(33)27-22(18)15-19)24(31-12-4-7-17-6-2-3-9-23(17)31)25-28-29-30-32(25)16-20-8-5-13-35-20/h2-3,6,9-11,14-15,20,24H,4-5,7-8,12-13,16H2,1H3,(H,27,33)/t20-,24-/m0/s1

Potential Energy
Epot(MMFF94)=179.966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.549 g/mol
• logS: -4.19339
• SlogP: 4.01857
• Reactive groups: 0

Topological Properties

• Globularity: 0.252242
• Sterimol/B1: 2.12279
• Sterimol/B2: 4.03344
• Sterimol/B3: 6.24935
• Sterimol/B4: 11.5992
• Sterimol/L: 15.0092

Surface and Volume Properties

• Accessible surface: 703.593
• Positive charged surface: 468.158
• Negative charged surface: 201.542
• Volume: 438.875
• Hydrophobic surface: 614.715
• Hydrophilic surface: 88.878

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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