PUBCHEM-ZINC05790234

MMsINC code: MMs03386561

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₃
• SMILES: O1C2C(C(CNCCc3[nH]cnc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C20H29N3O3/c1-12-4-3-5-13-8-16-17(18(24)20(12,13)2)15(19(25)26-16)10-21-7-6-14-9-22-11-23-14/h5,9,11-12,15-18,21,24H,3-4,6-8,10H2,1-2H3,(H,22,23)/t12-,15+,16-,17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=92.1928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.47 g/mol
• logS: -2.21211
• SlogP: 1.82677
• Reactive groups: 0

Topological Properties

• Globularity: 0.134412
• Sterimol/B1: 2.25354
• Sterimol/B2: 2.49979
• Sterimol/B3: 5.8064
• Sterimol/B4: 7.89662
• Sterimol/L: 16.5261

Surface and Volume Properties

• Accessible surface: 600.114
• Positive charged surface: 461.594
• Negative charged surface: 138.519
• Volume: 351.25
• Hydrophobic surface: 410.162
• Hydrophilic surface: 189.952

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1