CHEMBRIDGE-ZINC04810139

MMsINC code: MMs00788721

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)N(CC)c1ccccc1
• InChI: InChI=1/C23H26N2O4/c1-2-25(18-8-4-3-5-9-18)22(27)16-12-14-17(15-13-16)24-21(26)19-10-6-7-11-20(19)23(28)29/h3-5,8-9,12-15,19-20H,2,6-7,10-11H2,1H3,(H,24,26)(H,28,29)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=165.461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.8698
• SlogP: 4.1828
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510129
• Sterimol/B1: 2.44763
• Sterimol/B2: 3.83973
• Sterimol/B3: 4.43009
• Sterimol/B4: 7.35884
• Sterimol/L: 18.6299

Surface and Volume Properties

• Accessible surface: 649.714
• Positive charged surface: 417.272
• Negative charged surface: 232.442
• Volume: 378.125
• Hydrophobic surface: 506.914
• Hydrophilic surface: 142.8

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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