ASINEX-ZINC00906041

MMsINC code: MMs00214950

• Type: Neutral
• Formula: C₃₂H₃₃N₅O₅
• SMILES: O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc(ccc1)C(=O)C)C(=O)NC1CCCCC1)C
• InChI: InChI=1/C32H33N5O5/c1-21(38)24-9-8-12-26(19-24)37(29(39)20-36-28-14-7-6-13-27(28)34-35-36)30(31(40)33-25-10-4-3-5-11-25)22-15-17-23(18-16-22)32(41)42-2/h6-9,12-19,25,30H,3-5,10-11,20H2,1-2H3,(H,33,40)/t30-/m1/s1

Potential Energy
Epot(MMFF94)=163.167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.646 g/mol
• logS: -7.04672
• SlogP: 5.0058
• Reactive groups: 0

Topological Properties

• Globularity: 0.229043
• Sterimol/B1: 2.2526
• Sterimol/B2: 2.57401
• Sterimol/B3: 9.07661
• Sterimol/B4: 12.7877
• Sterimol/L: 18.505

Surface and Volume Properties

• Accessible surface: 885.147
• Positive charged surface: 567.725
• Negative charged surface: 317.421
• Volume: 537.125
• Hydrophobic surface: 706.633
• Hydrophilic surface: 178.514

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