SIAL-ZINC04533804

MMsINC code: MMs03918878

• Type: Neutral
• Formula: C₂₅H₂₈N₄O₅
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)Cc3ccccc3)c2)C(=CC1=O)C
• InChI: InChI=1/C25H28N4O5/c1-14-11-22(30)34-21-13-18(9-10-19(14)21)28-25(33)20(12-17-7-5-4-6-8-17)29-24(32)16(3)27-23(31)15(2)26/h4-11,13,15-16,20H,12,26H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t15-,16+,20-/m1/s1

Potential Energy
Epot(MMFF94)=148.192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.522 g/mol
• logS: -5.82378
• SlogP: 1.52677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0345976
• Sterimol/B1: 3.53562
• Sterimol/B2: 3.64069
• Sterimol/B3: 6.1119
• Sterimol/B4: 6.17616
• Sterimol/L: 21.3955

Surface and Volume Properties

• Accessible surface: 748.201
• Positive charged surface: 446.757
• Negative charged surface: 301.444
• Volume: 439.25
• Hydrophobic surface: 500.656
• Hydrophilic surface: 247.545

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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