NCID-ZINC01568907

MMsINC code: MMs02229629

• Type: Neutral
• Formula: C₉H₁₈N+
• SMILES: [NH+](CC=C=CCCC)(C)C
• InChI: InChI=1/C9H17N/c1-4-5-6-7-8-9-10(2)3/h6,8H,4-5,9H2,1-3H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=-0.359827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.25 g/mol
• logS: -1.52151
• SlogP: 0.6423
• Reactive groups: 0

Topological Properties

• Globularity: 0.085186
• Sterimol/B1: 2.31937
• Sterimol/B2: 2.85881
• Sterimol/B3: 2.89962
• Sterimol/B4: 5.352
• Sterimol/L: 12.1783

Surface and Volume Properties

• Accessible surface: 388.748
• Positive charged surface: 321.03
• Negative charged surface: 67.7175
• Volume: 180.25
• Hydrophobic surface: 287.771
• Hydrophilic surface: 100.977

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