NCID-ZINC05395619

MMsINC code: MMs02458930

• Type: Neutral
• Formula: C₃₆H₃₉N₄+
• SMILES: [nH+]1c2c(ccc(c2)C)c(NCCCCCCCCNc2c3c(nc4c2cccc4)cc(cc3)C)c2c1cccc2
• InChI: InChI=1/C36H38N4/c1-25-17-19-29-33(23-25)39-31-15-9-7-13-27(31)35(29)37-21-11-5-3-4-6-12-22-38-36-28-14-8-10-16-32(28)40-34-24-26(2)18-20-30(34)36/h7-10,13-20,23-24H,3-6,11-12,21-22H2,1-2H3,(H,37,39)(H,38,40)/p+1

Potential Energy
Epot(MMFF94)=145.622 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.736 g/mol
• logS: -10.4036
• SlogP: 8.98994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0100333
• Sterimol/B1: 2.79501
• Sterimol/B2: 2.83348
• Sterimol/B3: 3.63223
• Sterimol/B4: 10.8112
• Sterimol/L: 25.0802

Surface and Volume Properties

• Accessible surface: 963.489
• Positive charged surface: 639.813
• Negative charged surface: 305.677
• Volume: 559.125
• Hydrophobic surface: 867.99
• Hydrophilic surface: 95.499

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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