CHEMDIV-ZINC04870430

MMsINC code: MMs00958866

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₅
• SMILES: O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C24H26N2O5/c1-30-19-9-7-18(8-10-19)22(27)20-21(17-5-3-2-4-6-17)26(24(29)23(20)28)12-11-25-13-15-31-16-14-25/h2-10,20-21H,11-16H2,1H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=115.64 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.481 g/mol
• logS: -4.00069
• SlogP: 2.0744
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739457
• Sterimol/B1: 4.11807
• Sterimol/B2: 4.31317
• Sterimol/B3: 4.61784
• Sterimol/B4: 7.57688
• Sterimol/L: 19.7477

Surface and Volume Properties

• Accessible surface: 703.656
• Positive charged surface: 475.794
• Negative charged surface: 227.862
• Volume: 402.375
• Hydrophobic surface: 584.595
• Hydrophilic surface: 119.061

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