ASINEX-ZINC01639568

MMsINC code: MMs00255530

• Type: Ionized
• Formula: C₉H₂₃N₃O+2
• SMILES: OCCN1CC[NH+](CC1)CCC[NH3+]
• InChI: InChI=1/C9H21N3O/c10-2-1-3-11-4-6-12(7-5-11)8-9-13/h13H,1-10H2/p+2

Potential Energy
Epot(MMFF94)=59.9425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.303 g/mol
• logS: 0.82303
• SlogP: -3.1888
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674114
• Sterimol/B1: 2.40477
• Sterimol/B2: 3.14562
• Sterimol/B3: 3.32321
• Sterimol/B4: 5.20592
• Sterimol/L: 14.6493

Surface and Volume Properties

• Accessible surface: 435.264
• Positive charged surface: 405.276
• Negative charged surface: 29.9883
• Volume: 210
• Hydrophobic surface: 292.947
• Hydrophilic surface: 142.317

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