NCID-ZINC01675688

MMsINC code: MMs02311000

• Type: Tautomer
• Formula: C₉H₂₂N₂+2
• SMILES: [NH2+]1CC[NH2+]CC1CCCCC
• InChI: InChI=1/C9H20N2/c1-2-3-4-5-9-8-10-6-7-11-9/h9-11H,2-8H2,1H3/p+2/t9-/m0/s1

Potential Energy
Epot(MMFF94)=64.9018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.289 g/mol
• logS: -1.29912
• SlogP: -0.9243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0575777
• Sterimol/B1: 2.72764
• Sterimol/B2: 3.02651
• Sterimol/B3: 3.78104
• Sterimol/B4: 3.93939
• Sterimol/L: 13.9303

Surface and Volume Properties

• Accessible surface: 411.886
• Positive charged surface: 375.348
• Negative charged surface: 36.5382
• Volume: 192.75
• Hydrophobic surface: 304.857
• Hydrophilic surface: 107.029

Pharmacophoric Properties

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