PUBCHEM-ZINC05134092

MMsINC code: MMs03209011

• Type: Ionized
• Formula: C₇H₁₉N₄+
• SMILES: [NH2+](CCN1CCNC1)CCN
• InChI: InChI=1/C7H18N4/c8-1-2-9-3-5-11-6-4-10-7-11/h9-10H,1-8H2/p+1

Potential Energy
Epot(MMFF94)=26.3016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.257 g/mol
• logS: 1.45638
• SlogP: -2.6288
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510015
• Sterimol/B1: 2.57264
• Sterimol/B2: 3.22353
• Sterimol/B3: 3.32022
• Sterimol/B4: 3.7017
• Sterimol/L: 14.277

Surface and Volume Properties

• Accessible surface: 405.009
• Positive charged surface: 375.84
• Negative charged surface: 29.1684
• Volume: 178.375
• Hydrophobic surface: 259.681
• Hydrophilic surface: 145.328

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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