PUBCHEM-ZINC05113174

MMsINC code: MMs03201525

• Type: Ionized
• Formula: C₈H₂₁N₃O+2
• SMILES: O=C(NCCCCC[NH3+])CC[NH3+]
• InChI: InChI=1/C8H19N3O/c9-5-2-1-3-7-11-8(12)4-6-10/h1-7,9-10H2,(H,11,12)/p+2

Potential Energy
Epot(MMFF94)=-6.78373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.276 g/mol
• logS: 0.41572
• SlogP: -1.8532
• Reactive groups: 0

Topological Properties

• Globularity: 0.023016
• Sterimol/B1: 2.37737
• Sterimol/B2: 2.38067
• Sterimol/B3: 2.99389
• Sterimol/B4: 3.06117
• Sterimol/L: 16.6751

Surface and Volume Properties

• Accessible surface: 453.399
• Positive charged surface: 410.402
• Negative charged surface: 42.9976
• Volume: 196.375
• Hydrophobic surface: 237.296
• Hydrophilic surface: 216.103

Pharmacophoric Properties

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