PUBCHEM-ZINC00906079

MMsINC code: MMs02742592

• Type: Neutral
• Formula: C₃₃H₃₂N₆O₄
• SMILES: O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc2c(nc1)cccc2)C(=O)NC1CCCCC1)C
• InChI: InChI=1/C33H32N6O4/c1-43-33(42)23-17-15-22(16-18-23)31(32(41)35-25-10-3-2-4-11-25)39(26-19-24-9-5-6-12-27(24)34-20-26)30(40)21-38-29-14-8-7-13-28(29)36-37-38/h5-9,12-20,25,31H,2-4,10-11,21H2,1H3,(H,35,41)/t31-/m0/s1

Potential Energy
Epot(MMFF94)=177.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.657 g/mol
• logS: -7.32299
• SlogP: 5.3514
• Reactive groups: 0

Topological Properties

• Globularity: 0.10944
• Sterimol/B1: 3.19239
• Sterimol/B2: 5.43153
• Sterimol/B3: 5.64639
• Sterimol/B4: 9.08038
• Sterimol/L: 18.2348

Surface and Volume Properties

• Accessible surface: 877.426
• Positive charged surface: 558.424
• Negative charged surface: 316.753
• Volume: 543.375
• Hydrophobic surface: 731.294
• Hydrophilic surface: 146.132

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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