PUBCHEM-ZINC05821317

MMsINC code: MMs03400361

• Type: Ionized
• Formula: C₈H₂₀N₂+2
• SMILES: [NH2+](CCCC)C\C=C\C[NH3+]
• InChI: InChI=1/C8H18N2/c1-2-3-7-10-8-5-4-6-9/h4-5,10H,2-3,6-9H2,1H3/p+2/b5-4+

Potential Energy
Epot(MMFF94)=-0.567649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.55008
• SlogP: -0.852
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465102
• Sterimol/B1: 2.45713
• Sterimol/B2: 2.95814
• Sterimol/B3: 2.96015
• Sterimol/B4: 4.62671
• Sterimol/L: 14.7386

Surface and Volume Properties

• Accessible surface: 425.134
• Positive charged surface: 374.109
• Negative charged surface: 51.0249
• Volume: 180.625
• Hydrophobic surface: 262.184
• Hydrophilic surface: 162.95

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