IBS-ZINC05246458

MMsINC code: MMs01934135

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₄
• SMILES: O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(=O)NC1CCCC1)C)cccc2
• InChI: InChI=1/C23H33N3O4/c1-15(20(27)25-18-11-7-8-12-18)24-21(28)19-13-16-9-5-6-10-17(16)14-26(19)22(29)30-23(2,3)4/h5-6,9-10,15,18-19H,7-8,11-14H2,1-4H3,(H,24,28)(H,25,27)/t15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=104.638 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.534 g/mol
• logS: -4.29561
• SlogP: 3.17827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578026
• Sterimol/B1: 2.6976
• Sterimol/B2: 4.56206
• Sterimol/B3: 5.63345
• Sterimol/B4: 7.45341
• Sterimol/L: 18.9352

Surface and Volume Properties

• Accessible surface: 713.565
• Positive charged surface: 494.925
• Negative charged surface: 218.64
• Volume: 415.25
• Hydrophobic surface: 581.064
• Hydrophilic surface: 132.501

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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