PUBCHEM-ZINC05488552

MMsINC code: MMs03283956

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₃
• SMILES: O=C1C(C(=O)c2ccccc2)C(N(CCCN(CC)CC)C1=O)c1ccccc1
• InChI: InChI=1/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,20-21H,3-4,11,16-17H2,1-2H3/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=81.0073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.499 g/mol
• logS: -4.51502
• SlogP: 3.4655
• Reactive groups: 0

Topological Properties

• Globularity: 0.10598
• Sterimol/B1: 2.25925
• Sterimol/B2: 4.30501
• Sterimol/B3: 5.97288
• Sterimol/B4: 6.61551
• Sterimol/L: 18.015

Surface and Volume Properties

• Accessible surface: 682.133
• Positive charged surface: 413.587
• Negative charged surface: 268.545
• Volume: 399.625
• Hydrophobic surface: 539.154
• Hydrophilic surface: 142.979

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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