PUBCHEM-ZINC04928331

MMsINC code: MMs03184830

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₃
• SMILES: O(CC)c1ccccc1NC(=O)CN1C2CC(O)(CC1CC2)c1cccnc1
• InChI: InChI=1/C22H27N3O3/c1-2-28-20-8-4-3-7-19(20)24-21(26)15-25-17-9-10-18(25)13-22(27,12-17)16-6-5-11-23-14-16/h3-8,11,14,17-18,27H,2,9-10,12-13,15H2,1H3,(H,24,26)/t17-,18+,22+

Potential Energy
Epot(MMFF94)=156.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.476 g/mol
• logS: -3.27443
• SlogP: 3.2449
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382386
• Sterimol/B1: 2.4285
• Sterimol/B2: 2.9487
• Sterimol/B3: 4.32374
• Sterimol/B4: 8.19635
• Sterimol/L: 19.2851

Surface and Volume Properties

• Accessible surface: 652.278
• Positive charged surface: 467.366
• Negative charged surface: 184.912
• Volume: 371
• Hydrophobic surface: 559.501
• Hydrophilic surface: 92.777

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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