NCID-ZINC05437467

MMsINC code: MMs02462046

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(CC)C)C(OC)=O
• InChI: InChI=1/C23H33N3O5/c1-7-14(2)19(21(28)30-6)26-20(27)18(25-22(29)31-23(3,4)5)12-15-13-24-17-11-9-8-10-16(15)17/h8-11,13-14,18-19,24H,7,12H2,1-6H3,(H,25,29)(H,26,27)/t14-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=97.4313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.533 g/mol
• logS: -4.76754
• SlogP: 3.30757
• Reactive groups: 0

Topological Properties

• Globularity: 0.166551
• Sterimol/B1: 2.51811
• Sterimol/B2: 6.56472
• Sterimol/B3: 7.41891
• Sterimol/B4: 8.52874
• Sterimol/L: 15.1987

Surface and Volume Properties

• Accessible surface: 734.868
• Positive charged surface: 496.785
• Negative charged surface: 233.444
• Volume: 430.125
• Hydrophobic surface: 532.525
• Hydrophilic surface: 202.343

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1