IBS-ZINC05051572

MMsINC code: MMs01918681

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₄
• SMILES: O(C)c1cc(ccc1)C(=O)C=1C(N(CCCN(CC)CC)C(=O)C=1O)c1ncccc1
• InChI: InChI=1/C24H29N3O4/c1-4-26(5-2)14-9-15-27-21(19-12-6-7-13-25-19)20(23(29)24(27)30)22(28)17-10-8-11-18(16-17)31-3/h6-8,10-13,16,21,29H,4-5,9,14-15H2,1-3H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=96.0337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.513 g/mol
• logS: -3.56184
• SlogP: 3.4959
• Reactive groups: 1

Topological Properties

• Globularity: 0.0941057
• Sterimol/B1: 3.77965
• Sterimol/B2: 5.13879
• Sterimol/B3: 5.63448
• Sterimol/B4: 6.10109
• Sterimol/L: 19.6838

Surface and Volume Properties

• Accessible surface: 724.856
• Positive charged surface: 509.59
• Negative charged surface: 215.266
• Volume: 418.25
• Hydrophobic surface: 560.85
• Hydrophilic surface: 164.006

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: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1