NCID-ZINC05554469

MMsINC code: MMs02475182

• Type: Neutral
• Formula: C₂₈H₃₈N₆O₄+2
• SMILES: O=C(N1CCCC1C(=O)N)c1ccc[n+](c1)CCCCCC[n+]1cc(ccc1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C28H36N6O4/c29-25(35)23-11-7-17-33(23)27(37)21-9-5-15-31(19-21)13-3-1-2-4-14-32-16-6-10-22(20-32)28(38)34-18-8-12-24(34)26(30)36/h5-6,9-10,15-16,19-20,23-24H,1-4,7-8,11-14,17-18H2,(H2-2,29,30,35,36)/p+2/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=177.429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.65 g/mol
• logS: -2.95142
• SlogP: 1.2348
• Reactive groups: 0

Topological Properties

• Globularity: 0.0226594
• Sterimol/B1: 2.40822
• Sterimol/B2: 3.24234
• Sterimol/B3: 4.90256
• Sterimol/B4: 8.24022
• Sterimol/L: 26.3384

Surface and Volume Properties

• Accessible surface: 887.391
• Positive charged surface: 675.671
• Negative charged surface: 211.72
• Volume: 507.75
• Hydrophobic surface: 587.821
• Hydrophilic surface: 299.57

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• 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: 0