PUBCHEM-ZINC06245689

MMsINC code: MMs03635420

• Type: Neutral
• Formula: C₃₃H₃₆N₄O₄
• SMILES: o1c(ccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)C)c1cc2c(nc1)cccc2)CN1CCOCC1
• InChI: InChI=1/C33H36N4O4/c1-23-10-12-24(13-11-23)31(32(38)35-26-7-3-4-8-26)37(27-20-25-6-2-5-9-29(25)34-21-27)33(39)30-15-14-28(41-30)22-36-16-18-40-19-17-36/h2,5-6,9-15,20-21,26,31H,3-4,7-8,16-19,22H2,1H3,(H,35,38)/t31-/m1/s1

Potential Energy
Epot(MMFF94)=185.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.675 g/mol
• logS: -7.27515
• SlogP: 5.77722
• Reactive groups: 0

Topological Properties

• Globularity: 0.142536
• Sterimol/B1: 1.969
• Sterimol/B2: 3.50625
• Sterimol/B3: 7.55413
• Sterimol/B4: 10.6763
• Sterimol/L: 19.9241

Surface and Volume Properties

• Accessible surface: 816.704
• Positive charged surface: 577.099
• Negative charged surface: 239.605
• Volume: 543.375
• Hydrophobic surface: 730.116
• Hydrophilic surface: 86.588

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0