PUBCHEM-ZINC06380211

MMsINC code: MMs03693967

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(C)c1cc(ccc1)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)c1ccccc1
• InChI: InChI=1/C24H28N2O4/c1-4-25(5-2)14-15-26-21(17-10-7-6-8-11-17)20(23(28)24(26)29)22(27)18-12-9-13-19(16-18)30-3/h6-13,16,21,28H,4-5,14-15H2,1-3H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=97.4384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.46529
• SlogP: 3.7108
• Reactive groups: 1

Topological Properties

• Globularity: 0.166831
• Sterimol/B1: 2.54494
• Sterimol/B2: 3.7188
• Sterimol/B3: 7.50612
• Sterimol/B4: 9.60133
• Sterimol/L: 18.7939

Surface and Volume Properties

• Accessible surface: 711.943
• Positive charged surface: 466.935
• Negative charged surface: 245.008
• Volume: 406.5
• Hydrophobic surface: 553.52
• Hydrophilic surface: 158.423

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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