NCID-ZINC05370755

MMsINC code: MMs02455727

• Type: Neutral
• Formula: C₃₂H₃₃N₆+
• SMILES: [nH+]1c2c(ccc(N)c2)c(NCCCCCCNc2c3c(nc4c2cccc4)cc(N)cc3)c2c1cccc2
• InChI: InChI=1/C32H32N6/c33-21-13-15-25-29(19-21)37-27-11-5-3-9-23(27)31(25)35-17-7-1-2-8-18-36-32-24-10-4-6-12-28(24)38-30-20-22(34)14-16-26(30)32/h3-6,9-16,19-20H,1-2,7-8,17-18,33-34H2,(H,35,37)(H,36,38)/p+1

Potential Energy
Epot(MMFF94)=150.542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.658 g/mol
• logS: -7.86703
• SlogP: 6.7573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0111936
• Sterimol/B1: 2.47207
• Sterimol/B2: 3.04072
• Sterimol/B3: 3.29951
• Sterimol/B4: 10.8121
• Sterimol/L: 22.1122

Surface and Volume Properties

• Accessible surface: 881.04
• Positive charged surface: 589.894
• Negative charged surface: 271.883
• Volume: 509
• Hydrophobic surface: 660.956
• Hydrophilic surface: 220.084

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0