PUBCHEM-ZINC05962928

MMsINC code: MMs03463228

• Type: Neutral
• Formula: C₉H₂₂N₂
• SMILES: N(C(C)C)(CCNC(C)C)C
• InChI: InChI=1/C9H22N2/c1-8(2)10-6-7-11(5)9(3)4/h8-10H,6-7H2,1-5H3

Potential Energy
Epot(MMFF94)=25.4187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.289 g/mol
• logS: -0.56421
• SlogP: 1.3246
• Reactive groups: 0

Topological Properties

• Globularity: 0.101643
• Sterimol/B1: 2.32613
• Sterimol/B2: 2.80949
• Sterimol/B3: 3.98059
• Sterimol/B4: 4.76353
• Sterimol/L: 13.0443

Surface and Volume Properties

• Accessible surface: 409.757
• Positive charged surface: 323.549
• Negative charged surface: 86.2071
• Volume: 197.875
• Hydrophobic surface: 311.825
• Hydrophilic surface: 97.932

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