PUBCHEM-ZINC06223750

MMsINC code: MMs03618804

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃
• SMILES: O(CC)c1ccccc1C(N1CCCCC1C(O)=O)Cc1ncccc1
• InChI: InChI=1/C21H26N2O3/c1-2-26-20-12-4-3-10-17(20)19(15-16-9-5-7-13-22-16)23-14-8-6-11-18(23)21(24)25/h3-5,7,9-10,12-13,18-19H,2,6,8,11,14-15H2,1H3,(H,24,25)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=174.18 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.45 g/mol
• logS: -3.10806
• SlogP: 3.79867
• Reactive groups: 0

Topological Properties

• Globularity: 0.222974
• Sterimol/B1: 3.8028
• Sterimol/B2: 4.60251
• Sterimol/B3: 4.92992
• Sterimol/B4: 7.51751
• Sterimol/L: 12.6389

Surface and Volume Properties

• Accessible surface: 590.163
• Positive charged surface: 402.383
• Negative charged surface: 187.78
• Volume: 348.25
• Hydrophobic surface: 497.467
• Hydrophilic surface: 92.696

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