NCID-ZINC05208897

MMsINC code: MMs02449359

• Type: Neutral
• Formula: C₃₃H₃₅N₅+2
• SMILES: [nH+]1c2c(cccc2)c(NCCCC[NH2+]CCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
• InChI: InChI=1/C33H33N5/c1-5-16-28-24(12-1)32(25-13-2-6-17-29(25)37-28)35-22-10-9-20-34-21-11-23-36-33-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)33/h1-8,12-19,34H,9-11,20-23H2,(H,35,37)(H,36,38)/p+2

Potential Energy
Epot(MMFF94)=147.339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.678 g/mol
• logS: -7.96605
• SlogP: 5.7662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0113354
• Sterimol/B1: 2.63202
• Sterimol/B2: 2.93549
• Sterimol/B3: 3.3279
• Sterimol/B4: 9.91703
• Sterimol/L: 24.6394

Surface and Volume Properties

• Accessible surface: 896.335
• Positive charged surface: 586.327
• Negative charged surface: 291.055
• Volume: 522.625
• Hydrophobic surface: 768.932
• Hydrophilic surface: 127.403

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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