PUBCHEM-ZINC06022350

MMsINC code: MMs03497600

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=126.562 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: 0.212942
• Sterimol/B1: 2.34741
• Sterimol/B2: 4.20186
• Sterimol/B3: 5.40264
• Sterimol/B4: 7.81099
• Sterimol/L: 14.3433

Surface and Volume Properties

• Accessible surface: 604.129
• Positive charged surface: 397.201
• Negative charged surface: 206.928
• Volume: 377
• Hydrophobic surface: 466.861
• Hydrophilic surface: 137.268

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