PUBCHEM-ZINC05133555

MMsINC code: MMs03208470

• Type: Neutral
• Formula: C₂₂H₃₈N₂
• SMILES: N(CC1CCC(CC1)CNCC1CCCC=C1)CC1CCCC=C1
• InChI: InChI=1/C22H38N2/c1-3-7-19(8-4-1)15-23-17-21-11-13-22(14-12-21)18-24-16-20-9-5-2-6-10-20/h3,5,7,9,19-24H,1-2,4,6,8,10-18H2/t19-,20-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=45.1878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.56 g/mol
• logS: -2.88
• SlogP: 4.6846
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488179
• Sterimol/B1: 3.4569
• Sterimol/B2: 3.48809
• Sterimol/B3: 3.72224
• Sterimol/B4: 7.65385
• Sterimol/L: 19.3856

Surface and Volume Properties

• Accessible surface: 674.799
• Positive charged surface: 545.578
• Negative charged surface: 129.221
• Volume: 377.125
• Hydrophobic surface: 603.431
• Hydrophilic surface: 71.368

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 0