NCID-ZINC01666136

MMsINC code: MMs02302300

• Type: Neutral
• Formula: C₁₀H₂₀N+
• SMILES: [NH+](CCC)(CCC)CC#CC
• InChI: InChI=1/C10H19N/c1-4-7-10-11(8-5-2)9-6-3/h5-6,8-10H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=2.99524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.277 g/mol
• logS: -1.77105
• SlogP: 0.714608
• Reactive groups: 0

Topological Properties

• Globularity: 0.121256
• Sterimol/B1: 2.54651
• Sterimol/B2: 2.7496
• Sterimol/B3: 3.72274
• Sterimol/B4: 6.90859
• Sterimol/L: 12.995

Surface and Volume Properties

• Accessible surface: 427.806
• Positive charged surface: 313.962
• Negative charged surface: 113.844
• Volume: 198.375
• Hydrophobic surface: 324.917
• Hydrophilic surface: 102.889

Pharmacophoric Properties

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