PUBCHEM-ZINC05650423

MMsINC code: MMs03336681

• Type: Neutral
• Formula: C₇H₁₈N₂
• SMILES: N(CCCNCC)(C)C
• InChI: InChI=1/C7H18N2/c1-4-8-6-5-7-9(2)3/h8H,4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=4.52678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.21565
• SlogP: 0.5476
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487324
• Sterimol/B1: 2.71249
• Sterimol/B2: 3.04959
• Sterimol/B3: 3.1507
• Sterimol/B4: 3.54307
• Sterimol/L: 13.2829

Surface and Volume Properties

• Accessible surface: 375.28
• Positive charged surface: 340.589
• Negative charged surface: 34.6904
• Volume: 162
• Hydrophobic surface: 330.42
• Hydrophilic surface: 44.86

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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