PUBCHEM-ZINC06583265

MMsINC code: MMs03808655

• Type: Neutral
• Formula: C₂₈H₄₃N₄-3
• SMILES: N1CC2C([N-]CC3C([N-]CC4C([N-]Cc5c1cccc5)CCCC4)CCCC3)CCCC2
• InChI: InChI=1/C28H43N4/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/h1,5,9,13,22-24,26-28,30H,2-4,6-8,10-12,14-20H2/q-3/t22-,23-,24-,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=231.367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.68 g/mol
• logS: -4.71483
• SlogP: 7.676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820821
• Sterimol/B1: 2.55179
• Sterimol/B2: 2.99566
• Sterimol/B3: 3.95638
• Sterimol/B4: 12.2242
• Sterimol/L: 14.4446

Surface and Volume Properties

• Accessible surface: 702.982
• Positive charged surface: 528.236
• Negative charged surface: 174.746
• Volume: 465.625
• Hydrophobic surface: 692.531
• Hydrophilic surface: 10.451

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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