PUBCHEM-ZINC06363603

MMsINC code: MMs03687789

• Type: Neutral
• Formula: C₇H₁₆N₂O
• SMILES: O=C(C(N)CCCCN)C
• InChI: InChI=1/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=15.5391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.218 g/mol
• logS: 0.08272
• SlogP: 0.0317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0725583
• Sterimol/B1: 2.25688
• Sterimol/B2: 2.65272
• Sterimol/B3: 3.12
• Sterimol/B4: 5.35864
• Sterimol/L: 12.5085

Surface and Volume Properties

• Accessible surface: 370.95
• Positive charged surface: 284.825
• Negative charged surface: 86.125
• Volume: 157.875
• Hydrophobic surface: 218.303
• Hydrophilic surface: 152.647

Pharmacophoric Properties

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