NCID-ZINC01640962

MMsINC code: MMs02283021

• Type: Neutral
• Formula: C₂₂H₃₅N₃+2
• SMILES: [nH+]1c2c(CCCC2)c(NC(CCC[NH+](CC)CC)C)c2c1cccc2
• InChI: InChI=1/C22H33N3/c1-4-25(5-2)16-10-11-17(3)23-22-18-12-6-8-14-20(18)24-21-15-9-7-13-19(21)22/h6,8,12,14,17H,4-5,7,9-11,13,15-16H2,1-3H3,(H,23,24)/p+2/t17-/m0/s1

Potential Energy
Epot(MMFF94)=72.9073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.543 g/mol
• logS: -4.09297
• SlogP: 3.03794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966296
• Sterimol/B1: 4.08958
• Sterimol/B2: 5.32429
• Sterimol/B3: 5.6659
• Sterimol/B4: 6.44288
• Sterimol/L: 16.9364

Surface and Volume Properties

• Accessible surface: 656.85
• Positive charged surface: 501.267
• Negative charged surface: 152.181
• Volume: 384.375
• Hydrophobic surface: 539.406
• Hydrophilic surface: 117.444

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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