COMGENEX-ZINC00746545

MMsINC code: MMs01127119

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₂
• SMILES: O=C(NC(C)C)c1cc(NC(=O)C2CCCCC2)ccc1N1CCc2c(C1)cccc2
• InChI: InChI=1/C26H33N3O2/c1-18(2)27-26(31)23-16-22(28-25(30)20-9-4-3-5-10-20)12-13-24(23)29-15-14-19-8-6-7-11-21(19)17-29/h6-8,11-13,16,18,20H,3-5,9-10,14-15,17H2,1-2H3,(H,27,31)(H,28,30)

Potential Energy
Epot(MMFF94)=150.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.569 g/mol
• logS: -6.12122
• SlogP: 5.17267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562916
• Sterimol/B1: 2.36229
• Sterimol/B2: 3.41572
• Sterimol/B3: 4.88046
• Sterimol/B4: 9.83721
• Sterimol/L: 20.3645

Surface and Volume Properties

• Accessible surface: 748.919
• Positive charged surface: 527.991
• Negative charged surface: 220.928
• Volume: 429
• Hydrophobic surface: 645.149
• Hydrophilic surface: 103.77

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1