NCID-ZINC01555405

MMsINC code: MMs02219105

• Type: Neutral
• Formula: C₂₄H₃₉N₃+2
• SMILES: [nH+]1c2c(CCCC2)c(NCCC[NH+](CCCC)CCCC)c2c1cccc2
• InChI: InChI=1/C24H37N3/c1-3-5-17-27(18-6-4-2)19-11-16-25-24-20-12-7-9-14-22(20)26-23-15-10-8-13-21(23)24/h7,9,12,14H,3-6,8,10-11,13,15-19H2,1-2H3,(H,25,26)/p+2

Potential Energy
Epot(MMFF94)=67.817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.597 g/mol
• logS: -4.99797
• SlogP: 3.81974
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701547
• Sterimol/B1: 2.46113
• Sterimol/B2: 2.56125
• Sterimol/B3: 5.79577
• Sterimol/B4: 10.1559
• Sterimol/L: 16.4461

Surface and Volume Properties

• Accessible surface: 747.859
• Positive charged surface: 586.102
• Negative charged surface: 156.921
• Volume: 421.25
• Hydrophobic surface: 648.165
• Hydrophilic surface: 99.694

Pharmacophoric Properties

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