PUBCHEM-ZINC02165169

MMsINC code: MMs02878649

• Type: Ionized
• Formula: C₆H₁₇N₂+
• SMILES: [NH2+](C(CC)C)CCN
• InChI: InChI=1/C6H16N2/c1-3-6(2)8-5-4-7/h6,8H,3-5,7H2,1-2H3/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=15.5425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.216 g/mol
• logS: 0.11936
• SlogP: -0.693
• Reactive groups: 0

Topological Properties

• Globularity: 0.0965359
• Sterimol/B1: 2.14209
• Sterimol/B2: 2.74159
• Sterimol/B3: 3.02652
• Sterimol/B4: 5.60671
• Sterimol/L: 10.865

Surface and Volume Properties

• Accessible surface: 346.594
• Positive charged surface: 285.441
• Negative charged surface: 61.1526
• Volume: 147.625
• Hydrophobic surface: 217.868
• Hydrophilic surface: 128.726

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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