IBS-ZINC04981533

MMsINC code: MMs01910222

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=93.4724 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: 0.0765503
• Sterimol/B1: 3.33916
• Sterimol/B2: 3.44841
• Sterimol/B3: 5.19329
• Sterimol/B4: 7.42536
• Sterimol/L: 19.9659

Surface and Volume Properties

• Accessible surface: 710.517
• Positive charged surface: 494.307
• Negative charged surface: 216.21
• Volume: 420.125
• Hydrophobic surface: 534.2
• Hydrophilic surface: 176.317

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