CHEMDIV-ZINC02952062

MMsINC code: MMs00897348

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O=C1N(CCCCCC(=O)NCc2ccccc2)C(=O)Nc2c1ccc(c2)C(OC)=O
• InChI: InChI=1/C23H25N3O5/c1-31-22(29)17-11-12-18-19(14-17)25-23(30)26(21(18)28)13-7-3-6-10-20(27)24-15-16-8-4-2-5-9-16/h2,4-5,8-9,11-12,14H,3,6-7,10,13,15H2,1H3,(H,24,27)(H,25,30)

Potential Energy
Epot(MMFF94)=38.7738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -4.64134
• SlogP: 3.6041
• Reactive groups: 0

Topological Properties

• Globularity: 0.0250004
• Sterimol/B1: 2.4245
• Sterimol/B2: 2.73392
• Sterimol/B3: 4.7872
• Sterimol/B4: 6.33783
• Sterimol/L: 26.0868

Surface and Volume Properties

• Accessible surface: 760.013
• Positive charged surface: 506.778
• Negative charged surface: 253.236
• Volume: 399.625
• Hydrophobic surface: 573.546
• Hydrophilic surface: 186.467

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1