CHEMDIV-ZINC06725309

MMsINC code: MMs01002431

• Type: Neutral
• Formula: C₂₄H₃₃N₃O₄
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C1CCC(CC1)C)Cc1c2c([nH]c1)cccc2)C)CC
• InChI: InChI=1/C24H33N3O4/c1-4-31-24(30)16(3)26-23(29)21(27-22(28)17-11-9-15(2)10-12-17)13-18-14-25-20-8-6-5-7-19(18)20/h5-8,14-17,21,25H,4,9-13H2,1-3H3,(H,26,29)(H,27,28)/t15-,16-,17+,21+/m1/s1

Potential Energy
Epot(MMFF94)=83.4084 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.545 g/mol
• logS: -5.48728
• SlogP: 3.08927
• Reactive groups: 0

Topological Properties

• Globularity: 0.106345
• Sterimol/B1: 3.53793
• Sterimol/B2: 4.75755
• Sterimol/B3: 4.81355
• Sterimol/B4: 6.11367
• Sterimol/L: 18.5105

Surface and Volume Properties

• Accessible surface: 717.441
• Positive charged surface: 500.482
• Negative charged surface: 213.709
• Volume: 427.375
• Hydrophobic surface: 529.662
• Hydrophilic surface: 187.779

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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