PUBCHEM-ZINC06037710

MMsINC code: MMs03507781

• Type: Neutral
• Formula: C₇H₁₆N₂
• SMILES: NC1CC(N)CCC1C
• InChI: InChI=1/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3/t5-,6+,7-/m0/s1

Potential Energy
Epot(MMFF94)=10.5728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: -0.13095
• SlogP: 0.461
• Reactive groups: 0

Topological Properties

• Globularity: 0.285152
• Sterimol/B1: 2.87289
• Sterimol/B2: 3.12664
• Sterimol/B3: 3.45353
• Sterimol/B4: 5.07177
• Sterimol/L: 8.74135

Surface and Volume Properties

• Accessible surface: 317.123
• Positive charged surface: 250.201
• Negative charged surface: 66.9221
• Volume: 145
• Hydrophobic surface: 198.051
• Hydrophilic surface: 119.072

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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