NIH-ZINC04034872

MMsINC code: MMs02527534

• Type: Neutral
• Formula: C₂₄H₃₆N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C24H36N4O5/c1-15(2)19(27-23(32)33-24(3,4)5)22(31)28-13-9-12-18(28)21(30)26-17(20(25)29)14-16-10-7-6-8-11-16/h6-8,10-11,15,17-19H,9,12-14H2,1-5H3,(H2,25,29)(H,26,30)(H,27,32)/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=123.888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.575 g/mol
• logS: -4.45177
• SlogP: 1.73947
• Reactive groups: 0

Topological Properties

• Globularity: 0.132713
• Sterimol/B1: 2.38701
• Sterimol/B2: 4.89099
• Sterimol/B3: 6.49918
• Sterimol/B4: 7.47258
• Sterimol/L: 18.8224

Surface and Volume Properties

• Accessible surface: 759.599
• Positive charged surface: 514.415
• Negative charged surface: 245.183
• Volume: 453.125
• Hydrophobic surface: 526.297
• Hydrophilic surface: 233.302

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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