NIH-ZINC04034873

MMsINC code: MMs02527535

• 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)=121.365 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: 0.0793944
• Sterimol/B1: 2.55936
• Sterimol/B2: 6.05417
• Sterimol/B3: 6.22103
• Sterimol/B4: 6.63358
• Sterimol/L: 19.6193

Surface and Volume Properties

• Accessible surface: 760.061
• Positive charged surface: 518.1
• Negative charged surface: 241.962
• Volume: 453.75
• Hydrophobic surface: 529.453
• Hydrophilic surface: 230.608

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