NCID-ZINC05437470

MMsINC code: MMs02462049

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C23H33N3O5/c1-14(2)11-19(21(28)30-6)25-20(27)18(26-22(29)31-23(3,4)5)12-15-13-24-17-10-8-7-9-16(15)17/h7-10,13-14,18-19,24H,11-12H2,1-6H3,(H,25,27)(H,26,29)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=107.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.533 g/mol
• logS: -5.08099
• SlogP: 3.30757
• Reactive groups: 0

Topological Properties

• Globularity: 0.159956
• Sterimol/B1: 3.11386
• Sterimol/B2: 4.87249
• Sterimol/B3: 7.42418
• Sterimol/B4: 7.85023
• Sterimol/L: 16.8005

Surface and Volume Properties

• Accessible surface: 718.559
• Positive charged surface: 495.698
• Negative charged surface: 219.705
• Volume: 422.125
• Hydrophobic surface: 505.88
• Hydrophilic surface: 212.679

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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