ENAMINE-ZINC02633257

MMsINC code: MMs01263762

• Type: Neutral
• Formula: C₉H₁₈N₂O
• SMILES: O=C(N)CCN1CCC(CC1)C
• InChI: InChI=1/C9H18N2O/c1-8-2-5-11(6-3-8)7-4-9(10)12/h8H,2-7H2,1H3,(H2,10,12)

Potential Energy
Epot(MMFF94)=5.76331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.256 g/mol
• logS: -0.91828
• SlogP: 0.5937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676894
• Sterimol/B1: 2.78229
• Sterimol/B2: 3.02968
• Sterimol/B3: 3.36093
• Sterimol/B4: 4.46416
• Sterimol/L: 13.3734

Surface and Volume Properties

• Accessible surface: 392.162
• Positive charged surface: 317.494
• Negative charged surface: 74.6682
• Volume: 182.25
• Hydrophobic surface: 261.019
• Hydrophilic surface: 131.143

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