NCID-ZINC01669250

MMsINC code: MMs02305373

• Type: Neutral
• Formula: C₉H₂₂N₂+2
• SMILES: [NH+]1(CCC[NH+](C)C1CCC)C
• InChI: InChI=1/C9H20N2/c1-4-6-9-10(2)7-5-8-11(9)3/h9H,4-8H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=-8.27872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.289 g/mol
• logS: -0.61308
• SlogP: -1.4543
• Reactive groups: 0

Topological Properties

• Globularity: 0.203212
• Sterimol/B1: 2.88306
• Sterimol/B2: 3.67114
• Sterimol/B3: 4.83862
• Sterimol/B4: 4.83949
• Sterimol/L: 10.806

Surface and Volume Properties

• Accessible surface: 379.075
• Positive charged surface: 342.503
• Negative charged surface: 36.5721
• Volume: 192
• Hydrophobic surface: 299.082
• Hydrophilic surface: 79.993

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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