NCID-ZINC01648994

MMsINC code: MMs02289034

• Type: Tautomer
• Formula: C₇H₁₈N₂+2
• SMILES: [NH2+](CC[NH+]1CCCC1)C
• InChI: InChI=1/C7H16N2/c1-8-4-7-9-5-2-3-6-9/h8H,2-7H2,1H3/p+2

Potential Energy
Epot(MMFF94)=47.7387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.24103
• SlogP: -2.1417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0849181
• Sterimol/B1: 2.77426
• Sterimol/B2: 2.98418
• Sterimol/B3: 3.0134
• Sterimol/B4: 3.91611
• Sterimol/L: 12.0922

Surface and Volume Properties

• Accessible surface: 357.176
• Positive charged surface: 338.532
• Negative charged surface: 18.6432
• Volume: 157.625
• Hydrophobic surface: 265.977
• Hydrophilic surface: 91.199

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