IBS-ZINC02292293

MMsINC code: MMs01825362

• Type: Ionized
• Formula: C₉H₂₁N₂O+
• SMILES: O=C(NCCCCCC[NH3+])CC
• InChI: InChI=1/C9H20N2O/c1-2-9(12)11-8-6-4-3-5-7-10/h2-8,10H2,1H3,(H,11,12)/p+1

Potential Energy
Epot(MMFF94)=-4.974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.28 g/mol
• logS: -0.44629
• SlogP: 0.3149
• Reactive groups: 0

Topological Properties

• Globularity: 0.0234397
• Sterimol/B1: 2.3791
• Sterimol/B2: 2.38104
• Sterimol/B3: 2.84639
• Sterimol/B4: 3.2245
• Sterimol/L: 16.9161

Surface and Volume Properties

• Accessible surface: 455.729
• Positive charged surface: 387.522
• Negative charged surface: 68.2069
• Volume: 200
• Hydrophobic surface: 301.486
• Hydrophilic surface: 154.243

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