OAKWOOD-ZINC02522735

MMsINC code: MMs02544260

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+](C)C1CC[NH+](C1)C
• InChI: InChI=1/C6H14N2/c1-7-6-3-4-8(2)5-6/h6-7H,3-5H2,1-2H3/p+2/t6-/m0/s1

Potential Energy
Epot(MMFF94)=46.9925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.4428
• SlogP: -2.5334
• Reactive groups: 0

Topological Properties

• Globularity: 0.138091
• Sterimol/B1: 2.67763
• Sterimol/B2: 2.7195
• Sterimol/B3: 3.02293
• Sterimol/B4: 4.71161
• Sterimol/L: 10.5282

Surface and Volume Properties

• Accessible surface: 325.962
• Positive charged surface: 318.789
• Negative charged surface: 7.1732
• Volume: 139.625
• Hydrophobic surface: 222.465
• Hydrophilic surface: 103.497

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