NCID-ZINC01761829

MMsINC code: MMs02367776

• Type: Ionized
• Formula: C₉H₁₃N₂O+
• SMILES: O=C(NCC[NH3+])c1ccccc1
• InChI: InChI=1/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)/p+1

Potential Energy
Epot(MMFF94)=28.7765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.216 g/mol
• logS: -1.19798
• SlogP: -0.3417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443303
• Sterimol/B1: 2.51076
• Sterimol/B2: 3.07278
• Sterimol/B3: 3.56589
• Sterimol/B4: 4.03625
• Sterimol/L: 13.0916

Surface and Volume Properties

• Accessible surface: 388.739
• Positive charged surface: 279.871
• Negative charged surface: 108.868
• Volume: 173
• Hydrophobic surface: 263.332
• Hydrophilic surface: 125.407

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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