PUBCHEM-ZINC06620768

MMsINC code: MMs03823402

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: O(CCCC)c1cc(ccc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C25H30N2O4/c1-4-5-16-31-20-13-9-12-19(17-20)23(28)21-22(18-10-7-6-8-11-18)27(15-14-26(2)3)25(30)24(21)29/h6-13,17,21-22H,4-5,14-16H2,1-3H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=91.9338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -4.75341
• SlogP: 3.4741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661512
• Sterimol/B1: 3.9167
• Sterimol/B2: 4.3701
• Sterimol/B3: 6.0234
• Sterimol/B4: 7.91114
• Sterimol/L: 21.1416

Surface and Volume Properties

• Accessible surface: 754.433
• Positive charged surface: 504.319
• Negative charged surface: 250.114
• Volume: 426.375
• Hydrophobic surface: 628.797
• Hydrophilic surface: 125.636

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