NCID-ZINC01653376

MMsINC code: MMs02292413

• Type: Ionized
• Formula: C₇H₂₁N₃O+2
• SMILES: O(NCCCC[NH3+])CCC[NH3+]
• InChI: InChI=1/C7H19N3O/c8-4-1-2-6-10-11-7-3-5-9/h10H,1-9H2/p+2

Potential Energy
Epot(MMFF94)=1.76882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.265 g/mol
• logS: 0.63028
• SlogP: -1.8383
• Reactive groups: 1

Topological Properties

• Globularity: 0.0342513
• Sterimol/B1: 2.62359
• Sterimol/B2: 2.81245
• Sterimol/B3: 3.11869
• Sterimol/B4: 3.54673
• Sterimol/L: 16.0981

Surface and Volume Properties

• Accessible surface: 438.795
• Positive charged surface: 414.432
• Negative charged surface: 24.3624
• Volume: 186.375
• Hydrophobic surface: 252.637
• Hydrophilic surface: 186.158

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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