PUBCHEM-ZINC03872714

MMsINC code: MMs03081418

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₄
• SMILES: OC(=O)CC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)c1ccccc1
• InChI: InChI=1/C27H33N3O4/c1-17(2)13-20(15-25(31)32)26(33)30-24(14-21-16-28-23-12-8-7-11-22(21)23)27(34)29-18(3)19-9-5-4-6-10-19/h4-12,16-18,20,24,28H,13-15H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t18-,20-,24-/m0/s1

Potential Energy
Epot(MMFF94)=108.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.578 g/mol
• logS: -5.65717
• SlogP: 4.30507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0841927
• Sterimol/B1: 2.08548
• Sterimol/B2: 5.31639
• Sterimol/B3: 5.71114
• Sterimol/B4: 7.31065
• Sterimol/L: 18.4073

Surface and Volume Properties

• Accessible surface: 742.196
• Positive charged surface: 453.499
• Negative charged surface: 285.43
• Volume: 457
• Hydrophobic surface: 520.757
• Hydrophilic surface: 221.439

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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