PUBCHEM-ZINC05133548

MMsINC code: MMs03208464

• 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-

Potential Energy
Epot(MMFF94)=40.171 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: 0.0336856
• Sterimol/B1: 3.18899
• Sterimol/B2: 3.66704
• Sterimol/B3: 4.69855
• Sterimol/B4: 6.86847
• Sterimol/L: 20.9587

Surface and Volume Properties

• Accessible surface: 683.867
• Positive charged surface: 554.07
• Negative charged surface: 129.797
• Volume: 376.375
• Hydrophobic surface: 619.007
• Hydrophilic surface: 64.86

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