PUBCHEM-ZINC05140126

MMsINC code: MMs03211936

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=141.445 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: 0.158271
• Sterimol/B1: 2.65996
• Sterimol/B2: 3.12302
• Sterimol/B3: 5.03864
• Sterimol/B4: 5.26287
• Sterimol/L: 15.5246

Surface and Volume Properties

• Accessible surface: 521.606
• Positive charged surface: 395.996
• Negative charged surface: 125.61
• Volume: 312.75
• Hydrophobic surface: 456.007
• Hydrophilic surface: 65.599

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