NCID-ZINC04097888

MMsINC code: MMs02382647

• Type: Neutral
• Formula: C₃₂H₄₂N₄+2
• SMILES: [NH2+](CCc1c2c([nH]c1C1C3C(C=C(CC3(C)C)C)C34[NH+](CCC13c1c(N4)cccc1)C)cccc2)C
• InChI: InChI=1/C32H40N4/c1-20-18-24-27(30(2,3)19-20)28(29-22(14-16-33-4)21-10-6-8-12-25(21)34-29)31-15-17-36(5)32(24,31)35-26-13-9-7-11-23(26)31/h6-13,18,24,27-28,33-35H,14-17,19H2,1-5H3/p+2/t24-,27-,28-,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=115.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.716 g/mol
• logS: -6.02647
• SlogP: 3.58757
• Reactive groups: 0

Topological Properties

• Globularity: 0.426609
• Sterimol/B1: 3.66799
• Sterimol/B2: 4.28407
• Sterimol/B3: 7.62424
• Sterimol/B4: 7.848
• Sterimol/L: 15.1785

Surface and Volume Properties

• Accessible surface: 740.278
• Positive charged surface: 569.408
• Negative charged surface: 169.215
• Volume: 513.25
• Hydrophobic surface: 598.648
• Hydrophilic surface: 141.63

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0