IBS-ZINC05052296

MMsINC code: MMs01918911

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₄
• SMILES: O(CC=C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C24H26N2O4/c1-4-15-30-19-12-8-11-18(16-19)21-20(22(27)17-9-6-5-7-10-17)23(28)24(29)26(21)14-13-25(2)3/h4-12,16,20-21H,1,13-15H2,2-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=100.447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.482 g/mol
• logS: -4.20544
• SlogP: 2.86
• Reactive groups: 0

Topological Properties

• Globularity: 0.19066
• Sterimol/B1: 3.45445
• Sterimol/B2: 4.37698
• Sterimol/B3: 5.74266
• Sterimol/B4: 11.1069
• Sterimol/L: 15.5433

Surface and Volume Properties

• Accessible surface: 710.401
• Positive charged surface: 445.075
• Negative charged surface: 265.326
• Volume: 401
• Hydrophobic surface: 545.103
• Hydrophilic surface: 165.298

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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