NCID-ZINC01671483

MMsINC code: MMs02307489

• Type: Tautomer
• Formula: C₈H₂₀N₂+2
• SMILES: [NH3+]CC[NH+]1C(CCC1C)C
• InChI: InChI=1/C8H18N2/c1-7-3-4-8(2)10(7)6-5-9/h7-8H,3-6,9H2,1-2H3/p+2/t7-,8+

Potential Energy
Epot(MMFF94)=52.8348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.33781
• SlogP: -1.316
• Reactive groups: 0

Topological Properties

• Globularity: 0.264703
• Sterimol/B1: 2.29249
• Sterimol/B2: 2.38417
• Sterimol/B3: 4.60873
• Sterimol/B4: 6.74994
• Sterimol/L: 9.8804

Surface and Volume Properties

• Accessible surface: 368.699
• Positive charged surface: 313.765
• Negative charged surface: 54.9339
• Volume: 173.125
• Hydrophobic surface: 238.151
• Hydrophilic surface: 130.548

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1