PUBCHEM-ZINC05850254

MMsINC code: MMs03416340

• Type: Neutral
• Formula: C₉H₁₈N₃-3
• SMILES: [N-]1CCC[N-]CCC[N-]CCC1
• InChI: InChI=1/C9H18N3/c1-4-10-6-2-8-12-9-3-7-11-5-1/h1-9H2/q-3

Potential Energy
Epot(MMFF94)=110.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.264 g/mol
• logS: 0.28132
• SlogP: 2.2914
• Reactive groups: 0

Topological Properties

• Globularity: 0.188095
• Sterimol/B1: 2.41365
• Sterimol/B2: 3.22644
• Sterimol/B3: 4.64025
• Sterimol/B4: 5.31204
• Sterimol/L: 9.75568

Surface and Volume Properties

• Accessible surface: 369.221
• Positive charged surface: 248.087
• Negative charged surface: 121.134
• Volume: 187.375
• Hydrophobic surface: 328.168
• Hydrophilic surface: 41.053

Pharmacophoric Properties

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