NCID-ZINC05389555

MMsINC code: MMs02457951

• Type: Neutral
• Formula: C₃₄H₃₇N₆+
• SMILES: [nH+]1c2c(cc(N)cc2)c(NCCCCCCCCNc2c3cc(N)ccc3nc3c2cccc3)c2c1cccc2
• InChI: InChI=1/C34H36N6/c35-23-15-17-31-27(21-23)33(25-11-5-7-13-29(25)39-31)37-19-9-3-1-2-4-10-20-38-34-26-12-6-8-14-30(26)40-32-18-16-24(36)22-28(32)34/h5-8,11-18,21-22H,1-4,9-10,19-20,35-36H2,(H,37,39)(H,38,40)/p+1

Potential Energy
Epot(MMFF94)=151.087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.712 g/mol
• logS: -8.89747
• SlogP: 7.5375
• Reactive groups: 0

Topological Properties

• Globularity: 0.0105459
• Sterimol/B1: 2.6991
• Sterimol/B2: 2.72289
• Sterimol/B3: 3.63601
• Sterimol/B4: 10.7
• Sterimol/L: 24.4038

Surface and Volume Properties

• Accessible surface: 932.425
• Positive charged surface: 636.595
• Negative charged surface: 277.46
• Volume: 545.125
• Hydrophobic surface: 712.549
• Hydrophilic surface: 219.876

Pharmacophoric Properties

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