PUBCHEM-ZINC01853553

MMsINC code: MMs02827123

• Type: Ionized
• Formula: C₁₀H₂₄N₂+2
• SMILES: [NH2+](CCCC[NH3+])C1CCCCC1
• InChI: InChI=1/C10H22N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10,12H,1-9,11H2/p+2

Potential Energy
Epot(MMFF94)=15.4464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.316 g/mol
• logS: -0.87474
• SlogP: -0.0954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473396
• Sterimol/B1: 2.66891
• Sterimol/B2: 3.21488
• Sterimol/B3: 3.50705
• Sterimol/B4: 4.13719
• Sterimol/L: 15.0004

Surface and Volume Properties

• Accessible surface: 439.282
• Positive charged surface: 401.603
• Negative charged surface: 37.6785
• Volume: 207.625
• Hydrophobic surface: 334.538
• Hydrophilic surface: 104.744

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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