PUBCHEM-ZINC06039137

MMsINC code: MMs03508294

• Type: Ionized
• Formula: C₁₀H₂₁N₂O+
• SMILES: O=C(N1CC[NH+](CC1)CC)CCC
• InChI: InChI=1/C10H20N2O/c1-3-5-10(13)12-8-6-11(4-2)7-9-12/h3-9H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=35.3564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.291 g/mol
• logS: -0.73102
• SlogP: -0.4665
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643748
• Sterimol/B1: 2.68016
• Sterimol/B2: 2.94219
• Sterimol/B3: 3.63568
• Sterimol/B4: 5.20984
• Sterimol/L: 14.5027

Surface and Volume Properties

• Accessible surface: 426.5
• Positive charged surface: 356.119
• Negative charged surface: 70.3806
• Volume: 210
• Hydrophobic surface: 327.247
• Hydrophilic surface: 99.253

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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