CHEMBRIDGE-ZINC02901114

MMsINC code: MMs00739029

• Type: Neutral
• Formula: C₂₈H₃₂N₄+2
• SMILES: [nH+]1c2c(CCCC2)c(NCCNc2c3CCCCc3[nH+]c3c2cccc3)c2c1cccc2
• InChI: InChI=1/C28H30N4/c1-5-13-23-19(9-1)27(20-10-2-6-14-24(20)31-23)29-17-18-30-28-21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-18H2,(H,29,31)(H,30,32)/p+2

Potential Energy
Epot(MMFF94)=129.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.592 g/mol
• logS: -6.07806
• SlogP: 4.90268
• Reactive groups: 0

Topological Properties

• Globularity: 0.0255631
• Sterimol/B1: 2.50705
• Sterimol/B2: 2.7617
• Sterimol/B3: 3.66202
• Sterimol/B4: 11.0511
• Sterimol/L: 17.2853

Surface and Volume Properties

• Accessible surface: 732.829
• Positive charged surface: 535.776
• Negative charged surface: 188.632
• Volume: 440.875
• Hydrophobic surface: 642.145
• Hydrophilic surface: 90.684

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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