NCID-ZINC05328402

MMsINC code: MMs02451514

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₆
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N1CCCC1C(=O)NCC(OC)=O
• InChI: InChI=1/C24H32N4O6/c1-24(2,3)34-23(32)27-18(12-15-13-25-17-9-6-5-8-16(15)17)22(31)28-11-7-10-19(28)21(30)26-14-20(29)33-4/h5-6,8-9,13,18-19,25H,7,10-12,14H2,1-4H3,(H,26,30)(H,27,32)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=127.838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.542 g/mol
• logS: -4.14053
• SlogP: 1.88387
• Reactive groups: 1

Topological Properties

• Globularity: 0.0814227
• Sterimol/B1: 2.98927
• Sterimol/B2: 3.47553
• Sterimol/B3: 4.72808
• Sterimol/B4: 9.37658
• Sterimol/L: 19.6256

Surface and Volume Properties

• Accessible surface: 753.687
• Positive charged surface: 530.998
• Negative charged surface: 219.555
• Volume: 445.125
• Hydrophobic surface: 530.247
• Hydrophilic surface: 223.44

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0