NCID-ZINC01766825

MMsINC code: MMs02369992

• Type: Neutral
• Formula: C₃₇H₄₄N₂O₂+2
• SMILES: O(c1cc(ccc1OC)CC1[N+](CCc2c1cccc2)(C)C)c1ccc(cc1)CC1[N+](CCc2c1cccc2)(C)C
• InChI: InChI=1/C37H44N2O2/c1-38(2)22-20-29-10-6-8-12-32(29)34(38)24-27-14-17-31(18-15-27)41-37-26-28(16-19-36(37)40-5)25-35-33-13-9-7-11-30(33)21-23-39(35,3)4/h6-19,26,34-35H,20-25H2,1-5H3/q+2/t34-,35-/m0/s1

Potential Energy
Epot(MMFF94)=304.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.771 g/mol
• logS: -6.72659
• SlogP: 7.51098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769344
• Sterimol/B1: 3.40861
• Sterimol/B2: 6.27328
• Sterimol/B3: 7.29172
• Sterimol/B4: 8.11134
• Sterimol/L: 18.7525

Surface and Volume Properties

• Accessible surface: 845.06
• Positive charged surface: 616.95
• Negative charged surface: 228.11
• Volume: 562.5
• Hydrophobic surface: 782.598
• Hydrophilic surface: 62.462

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0