PUBCHEM-ZINC03182235

MMsINC code: MMs03005788

• Type: Neutral
• Formula: C₉H₂₀N₂O
• SMILES: O=C(NCCCN(C)C)C(C)C
• InChI: InChI=1/C9H20N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h8H,5-7H2,1-4H3,(H,10,12)

Potential Energy
Epot(MMFF94)=12.5908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.272 g/mol
• logS: -0.27367
• SlogP: 0.7103
• Reactive groups: 0

Topological Properties

• Globularity: 0.0389896
• Sterimol/B1: 2.04697
• Sterimol/B2: 2.64372
• Sterimol/B3: 3.1279
• Sterimol/B4: 4.85288
• Sterimol/L: 14.5378

Surface and Volume Properties

• Accessible surface: 431.451
• Positive charged surface: 362.609
• Negative charged surface: 68.842
• Volume: 199
• Hydrophobic surface: 351.18
• Hydrophilic surface: 80.271

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