NCID-ZINC01667864

MMsINC code: MMs02303996

• Type: Neutral
• Formula: C₉H₁₈N₂O₂
• SMILES: O(C(=O)CCN1CC1)CCN(C)C
• InChI: InChI=1/C9H18N2O2/c1-10(2)7-8-13-9(12)3-4-11-5-6-11/h3-8H2,1-2H3

Potential Energy
Epot(MMFF94)=32.1854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.255 g/mol
• logS: 0.17475
• SlogP: -0.2031
• Reactive groups: 1

Topological Properties

• Globularity: 0.0695833
• Sterimol/B1: 2.41556
• Sterimol/B2: 2.48844
• Sterimol/B3: 4.53047
• Sterimol/B4: 4.54628
• Sterimol/L: 14.3331

Surface and Volume Properties

• Accessible surface: 449.042
• Positive charged surface: 361.722
• Negative charged surface: 87.3204
• Volume: 201.875
• Hydrophobic surface: 401.441
• Hydrophilic surface: 47.601

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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