NCID-ZINC01679211

MMsINC code: MMs02313831

• Type: Neutral
• Formula: C₇H₁₈N₃+
• SMILES: [NH+](CC)=C(NCC)NCC
• InChI: InChI=1/C7H17N3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3,(H2,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-50.9529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.242 g/mol
• logS: -0.65634
• SlogP: -1.3381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0561608
• Sterimol/B1: 2.09028
• Sterimol/B2: 2.38844
• Sterimol/B3: 2.38996
• Sterimol/B4: 7.66542
• Sterimol/L: 11.9693

Surface and Volume Properties

• Accessible surface: 396.788
• Positive charged surface: 324.156
• Negative charged surface: 72.632
• Volume: 174.125
• Hydrophobic surface: 282.76
• Hydrophilic surface: 114.028

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