ASINEX-ZINC00921183

MMsINC code: MMs00221182

• Type: Neutral
• Formula: C₃₀H₃₃N₅O₄
• SMILES: O(CC)c1ccc(N(C(C(=O)NC2CCCCC2)c2ccc(O)cc2)C(=O)Cn2nnc3c2cccc3)cc1
• InChI: InChI=1/C30H33N5O4/c1-2-39-25-18-14-23(15-19-25)35(28(37)20-34-27-11-7-6-10-26(27)32-33-34)29(21-12-16-24(36)17-13-21)30(38)31-22-8-4-3-5-9-22/h6-7,10-19,22,29,36H,2-5,8-9,20H2,1H3,(H,31,38)/t29-/m1/s1

Potential Energy
Epot(MMFF94)=155.106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.625 g/mol
• logS: -6.36836
• SlogP: 5.1209
• Reactive groups: 0

Topological Properties

• Globularity: 0.1268
• Sterimol/B1: 2.93043
• Sterimol/B2: 5.96202
• Sterimol/B3: 7.43416
• Sterimol/B4: 7.53781
• Sterimol/L: 18.2205

Surface and Volume Properties

• Accessible surface: 832.53
• Positive charged surface: 531.581
• Negative charged surface: 300.95
• Volume: 508.375
• Hydrophobic surface: 652.846
• Hydrophilic surface: 179.684

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