PUBCHEM-ZINC05939611

MMsINC code: MMs03453535

• Type: Neutral
• Formula: C₂₈H₄₆N₄
• SMILES: N1C2C(CCCC2)CNC2C(CCCC2)CNc2c(CNC3C(CCCC3)C1)cccc2
• InChI: InChI=1/C28H46N4/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25/h1,5,9,13,22-24,26-32H,2-4,6-8,10-12,14-20H2/t22-,23+,24-,26-,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=157.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.704 g/mol
• logS: -4.64166
• SlogP: 5.3237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733408
• Sterimol/B1: 2.94191
• Sterimol/B2: 2.98996
• Sterimol/B3: 3.66185
• Sterimol/B4: 13.6044
• Sterimol/L: 15.9454

Surface and Volume Properties

• Accessible surface: 708.62
• Positive charged surface: 537.222
• Negative charged surface: 171.398
• Volume: 471.5
• Hydrophobic surface: 681.776
• Hydrophilic surface: 26.844

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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