ENAMINE-ZINC02385008

MMsINC code: MMs01250570

• Type: Ionized
• Formula: C₈H₁₉N₂O+
• SMILES: O1CC[NH+](CC1)C(CN)(C)C
• InChI: InChI=1/C8H18N2O/c1-8(2,7-9)10-3-5-11-6-4-10/h3-7,9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=54.8344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.253 g/mol
• logS: -0.1013
• SlogP: -1.3612
• Reactive groups: 0

Topological Properties

• Globularity: 0.416681
• Sterimol/B1: 2.09504
• Sterimol/B2: 3.40423
• Sterimol/B3: 4.22083
• Sterimol/B4: 5.35908
• Sterimol/L: 9.35717

Surface and Volume Properties

• Accessible surface: 359.749
• Positive charged surface: 312.864
• Negative charged surface: 46.8842
• Volume: 177.875
• Hydrophobic surface: 258.024
• Hydrophilic surface: 101.725

Pharmacophoric Properties

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