ASINEX-ZINC00822338

MMsINC code: MMs00181510

• Type: Neutral
• Formula: C₂₆H₃₁N₅O₇
• SMILES: O(C)c1cc(ccc1OC)CCNc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(OC)cc1
• InChI: InChI=1/C26H31N5O7/c1-30-23-22(24(33)29-26(30)34)31(14-17(32)15-38-19-8-6-18(35-2)7-9-19)25(28-23)27-12-11-16-5-10-20(36-3)21(13-16)37-4/h5-10,13,17,32H,11-12,14-15H2,1-4H3,(H,27,28)(H,29,33,34)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=80.388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.562 g/mol
• logS: -4.81521
• SlogP: 2.56937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0763309
• Sterimol/B1: 3.57914
• Sterimol/B2: 4.73661
• Sterimol/B3: 4.8791
• Sterimol/B4: 11.472
• Sterimol/L: 22.592

Surface and Volume Properties

• Accessible surface: 875.982
• Positive charged surface: 662.749
• Negative charged surface: 213.233
• Volume: 485.375
• Hydrophobic surface: 673.067
• Hydrophilic surface: 202.915

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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