PUBCHEM-ZINC02013802

MMsINC code: MMs02850746

• Type: Ionized
• Formula: C₉H₂₄N₂+2
• SMILES: [NH2+](CCC(C)C)CCCC[NH3+]
• InChI: InChI=1/C9H22N2/c1-9(2)5-8-11-7-4-3-6-10/h9,11H,3-8,10H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=15.2453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.305 g/mol
• logS: -0.96302
• SlogP: -0.382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360972
• Sterimol/B1: 2.26493
• Sterimol/B2: 2.57304
• Sterimol/B3: 3.27959
• Sterimol/B4: 4.74792
• Sterimol/L: 15.751

Surface and Volume Properties

• Accessible surface: 447.281
• Positive charged surface: 399.798
• Negative charged surface: 47.4833
• Volume: 202.25
• Hydrophobic surface: 296.121
• Hydrophilic surface: 151.16

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