PUBCHEM-ZINC06022349

MMsINC code: MMs03497598

• Type: Neutral
• Formula: C₂₂H₃₆N₂
• SMILES: N1C(CC(=CC1CC(C)=C)C(N)(CC(C)=C)CC(C)=C)CC(C)=C
• InChI: InChI=1/C22H36N2/c1-15(2)9-20-11-19(12-21(24-20)10-16(3)4)22(23,13-17(5)6)14-18(7)8/h11,20-21,24H,1,3,5,7,9-10,12-14,23H2,2,4,6,8H3/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=105.051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.544 g/mol
• logS: -3.68301
• SlogP: 5.2056
• Reactive groups: 0

Topological Properties

• Globularity: 0.191472
• Sterimol/B1: 2.2783
• Sterimol/B2: 3.76784
• Sterimol/B3: 5.15497
• Sterimol/B4: 8.59274
• Sterimol/L: 14.6285

Surface and Volume Properties

• Accessible surface: 626.568
• Positive charged surface: 417.715
• Negative charged surface: 208.852
• Volume: 382.5
• Hydrophobic surface: 503.886
• Hydrophilic surface: 122.682

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: 1
• Oprea's lead like rule: 1