IBS-ZINC04995109

MMsINC code: MMs01911062

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₄
• SMILES: O(C)c1cc(ccc1)C(=O)C1C(N(CCCN(CC)CC)C(=O)C1=O)c1ccncc1
• InChI: InChI=1/C24H29N3O4/c1-4-26(5-2)14-7-15-27-21(17-10-12-25-13-11-17)20(23(29)24(27)30)22(28)18-8-6-9-19(16-18)31-3/h6,8-13,16,20-21H,4-5,7,14-15H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=88.6976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.513 g/mol
• logS: -3.30726
• SlogP: 2.8691
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936219
• Sterimol/B1: 3.42967
• Sterimol/B2: 4.66205
• Sterimol/B3: 6.75844
• Sterimol/B4: 8.0414
• Sterimol/L: 19.1148

Surface and Volume Properties

• Accessible surface: 734.697
• Positive charged surface: 510.782
• Negative charged surface: 223.915
• Volume: 418.25
• Hydrophobic surface: 569.381
• Hydrophilic surface: 165.316

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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