PUBCHEM-ZINC05140026

MMsINC code: MMs03211860

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₂
• SMILES: O1CCC2(O)c3c(NC12C1N2CC(C(C1)CC2)CC)cccc3
• InChI: InChI=1/C19H26N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h3-6,13-14,17,20,22H,2,7-12H2,1H3/t13-,14-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=141.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.429 g/mol
• logS: -3.24461
• SlogP: 2.8482
• Reactive groups: 0

Topological Properties

• Globularity: 0.171579
• Sterimol/B1: 2.50451
• Sterimol/B2: 3.19876
• Sterimol/B3: 4.6147
• Sterimol/B4: 6.92302
• Sterimol/L: 14.4721

Surface and Volume Properties

• Accessible surface: 521.616
• Positive charged surface: 398.513
• Negative charged surface: 123.102
• Volume: 312
• Hydrophobic surface: 455.777
• Hydrophilic surface: 65.839

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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