NCID-ZINC05743137

MMsINC code: MMs02493902

• Type: Neutral
• Formula: C₃₀H₄₂N₈+2
• SMILES: [NH2+](C(C)C)CCCNc1nc(nc2nc(c(nc12)-c1ccccc1)-c1ccccc1)NCCC[NH2+]C(C)C
• InChI: InChI=1/C30H40N8/c1-21(2)31-17-11-19-33-28-27-29(38-30(37-28)34-20-12-18-32-22(3)4)36-26(24-15-9-6-10-16-24)25(35-27)23-13-7-5-8-14-23/h5-10,13-16,21-22,31-32H,11-12,17-20H2,1-4H3,(H2,33,34,36,37,38)/p+2

Potential Energy
Epot(MMFF94)=85.8128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.722 g/mol
• logS: -7.31776
• SlogP: 3.3014
• Reactive groups: 0

Topological Properties

• Globularity: 0.0293296
• Sterimol/B1: 2.38214
• Sterimol/B2: 2.46011
• Sterimol/B3: 4.40635
• Sterimol/B4: 16.5761
• Sterimol/L: 21.9984

Surface and Volume Properties

• Accessible surface: 970.904
• Positive charged surface: 720.629
• Negative charged surface: 247.195
• Volume: 546.25
• Hydrophobic surface: 737.439
• Hydrophilic surface: 233.465

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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