NCID-ZINC01653993

MMsINC code: MMs02292849

• Type: Ionized
• Formula: C₈H₂₃N₃O+2
• SMILES: O(NCCCCC[NH3+])CCC[NH3+]
• InChI: InChI=1/C8H21N3O/c9-5-2-1-3-7-11-12-8-4-6-10/h11H,1-10H2/p+2

Potential Energy
Epot(MMFF94)=2.05946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.292 g/mol
• logS: 0.42851
• SlogP: -1.4482
• Reactive groups: 1

Topological Properties

• Globularity: 0.0316473
• Sterimol/B1: 2.72101
• Sterimol/B2: 3.04587
• Sterimol/B3: 3.21416
• Sterimol/B4: 3.67089
• Sterimol/L: 17.1469

Surface and Volume Properties

• Accessible surface: 478.284
• Positive charged surface: 447.823
• Negative charged surface: 30.4613
• Volume: 204.875
• Hydrophobic surface: 286.986
• Hydrophilic surface: 191.298

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