PUBCHEM-ZINC06379954

MMsINC code: MMs03693351

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: O(CCC)c1cc(ccc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C25H30N2O4/c1-4-16-31-20-13-8-12-19(17-20)23(28)21-22(18-10-6-5-7-11-18)27(25(30)24(21)29)15-9-14-26(2)3/h5-8,10-13,17,21-22H,4,9,14-16H2,1-3H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=85.2547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -4.43996
• SlogP: 3.4741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736789
• Sterimol/B1: 4.04086
• Sterimol/B2: 4.48755
• Sterimol/B3: 5.73219
• Sterimol/B4: 8.68836
• Sterimol/L: 20.53

Surface and Volume Properties

• Accessible surface: 757.403
• Positive charged surface: 509.628
• Negative charged surface: 247.775
• Volume: 426.625
• Hydrophobic surface: 629.896
• Hydrophilic surface: 127.507

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