ASINEX-ZINC00905854

MMsINC code: MMs00214874

• Type: Neutral
• Formula: C₃₀H₃₃N₅O₃
• SMILES: O(C)c1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccccc1)C(=O)Cn1nnc2c1cccc2
• InChI: InChI=1/C30H33N5O3/c1-38-25-18-16-22(17-19-25)20-34(28(36)21-35-27-15-9-8-14-26(27)32-33-35)29(23-10-4-2-5-11-23)30(37)31-24-12-6-3-7-13-24/h2,4-5,8-11,14-19,24,29H,3,6-7,12-13,20-21H2,1H3,(H,31,37)/t29-/m0/s1

Potential Energy
Epot(MMFF94)=145.063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.626 g/mol
• logS: -6.34714
• SlogP: 5.2872
• Reactive groups: 0

Topological Properties

• Globularity: 0.192458
• Sterimol/B1: 2.11915
• Sterimol/B2: 5.23044
• Sterimol/B3: 5.29214
• Sterimol/B4: 11.2875
• Sterimol/L: 17.2036

Surface and Volume Properties

• Accessible surface: 798.412
• Positive charged surface: 513.212
• Negative charged surface: 285.2
• Volume: 501.5
• Hydrophobic surface: 698.004
• Hydrophilic surface: 100.408

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