ASINEX-ZINC00921236

MMsINC code: MMs00221226

• Type: Neutral
• Formula: C₃₀H₃₃N₅O₄
• SMILES: O(C)c1ccc(cc1N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)C(=O)Cn1nnc2c1cccc2)C
• InChI: InChI=1/C30H33N5O4/c1-20-12-17-27(39-2)26(18-20)35(28(37)19-34-25-11-7-6-10-24(25)32-33-34)29(21-13-15-23(36)16-14-21)30(38)31-22-8-4-3-5-9-22/h6-7,10-18,22,29,36H,3-5,8-9,19H2,1-2H3,(H,31,38)/t29-/m0/s1

Potential Energy
Epot(MMFF94)=160.848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.625 g/mol
• logS: -6.51507
• SlogP: 5.03922
• Reactive groups: 0

Topological Properties

• Globularity: 0.280705
• Sterimol/B1: 2.11609
• Sterimol/B2: 5.1387
• Sterimol/B3: 8.87669
• Sterimol/B4: 9.79031
• Sterimol/L: 18.6932

Surface and Volume Properties

• Accessible surface: 811.159
• Positive charged surface: 520.572
• Negative charged surface: 290.587
• Volume: 504
• Hydrophobic surface: 667.15
• Hydrophilic surface: 144.009

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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