BACHEM-ZINC02567634

MMsINC code: MMs00484331

• Type: Ionized
• Formula: C₆H₁₅N₂O₂+
• SMILES: O(C(=O)CNCC[NH3+])CC
• InChI: InChI=1/C6H14N2O2/c1-2-10-6(9)5-8-4-3-7/h8H,2-5,7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=27.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.198 g/mol
• logS: 0.24017
• SlogP: -1.619
• Reactive groups: 1

Topological Properties

• Globularity: 0.0333356
• Sterimol/B1: 2.23923
• Sterimol/B2: 2.72938
• Sterimol/B3: 2.8696
• Sterimol/B4: 4.00893
• Sterimol/L: 14.2027

Surface and Volume Properties

• Accessible surface: 387.517
• Positive charged surface: 328.106
• Negative charged surface: 59.4113
• Volume: 154.125
• Hydrophobic surface: 222.678
• Hydrophilic surface: 164.839

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