NCID-ZINC01666888

MMsINC code: MMs02303020

• Type: Neutral
• Formula: C₂₆H₄₃N₃+2
• SMILES: [nH+]1c2c(CCCC2)c(NCCC[NH+](CCC(C)C)CCC(C)C)c2c1cccc2
• InChI: InChI=1/C26H41N3/c1-20(2)14-18-29(19-15-21(3)4)17-9-16-27-26-22-10-5-7-12-24(22)28-25-13-8-6-11-23(25)26/h5,7,10,12,20-21H,6,8-9,11,13-19H2,1-4H3,(H,27,28)/p+2

Potential Energy
Epot(MMFF94)=79.6316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.651 g/mol
• logS: -6.02841
• SlogP: 4.31174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531798
• Sterimol/B1: 2.43753
• Sterimol/B2: 3.64993
• Sterimol/B3: 4.09385
• Sterimol/B4: 10.8883
• Sterimol/L: 18.8462

Surface and Volume Properties

• Accessible surface: 782.65
• Positive charged surface: 604.001
• Negative charged surface: 173.721
• Volume: 452.625
• Hydrophobic surface: 642.139
• Hydrophilic surface: 140.511

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