IBS-ZINC04981535

MMsINC code: MMs01910230

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₄
• SMILES: O(C)c1cc(ccc1)C(=O)C=1C(N(CCCN(CC)CC)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C24H29N3O4/c1-4-26(5-2)13-8-14-27-21(18-10-7-12-25-16-18)20(23(29)24(27)30)22(28)17-9-6-11-19(15-17)31-3/h6-7,9-12,15-16,21,29H,4-5,8,13-14H2,1-3H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=88.9084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.513 g/mol
• logS: -3.40892
• SlogP: 3.4959
• Reactive groups: 1

Topological Properties

• Globularity: 0.139003
• Sterimol/B1: 5.011
• Sterimol/B2: 5.40831
• Sterimol/B3: 6.20469
• Sterimol/B4: 6.87918
• Sterimol/L: 19.1342

Surface and Volume Properties

• Accessible surface: 737.415
• Positive charged surface: 511.783
• Negative charged surface: 225.632
• Volume: 420.625
• Hydrophobic surface: 559.107
• Hydrophilic surface: 178.308

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