PUBCHEM-ZINC05700567

MMsINC code: MMs03353044

• Type: Ionized
• Formula: C₇H₂₂N₃+3
• SMILES: [NH2+](CCC[NH2+]C)CCC[NH3+]
• InChI: InChI=1/C7H19N3/c1-9-5-3-7-10-6-2-4-8/h9-10H,2-8H2,1H3/p+3

Potential Energy
Epot(MMFF94)=29.4723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.274 g/mol
• logS: 0.85385
• SlogP: -3.2349
• Reactive groups: 0

Topological Properties

• Globularity: 0.0324252
• Sterimol/B1: 2.3868
• Sterimol/B2: 2.38853
• Sterimol/B3: 2.56423
• Sterimol/B4: 2.6688
• Sterimol/L: 15.6395

Surface and Volume Properties

• Accessible surface: 423.975
• Positive charged surface: 415.469
• Negative charged surface: 8.50642
• Volume: 182
• Hydrophobic surface: 244.89
• Hydrophilic surface: 179.085

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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