PUBCHEM-ZINC02581955

MMsINC code: MMs02904104

• Type: Ionized
• Formula: C₁₀H₂₄N+
• SMILES: [NH+](CC(CCCC)CC)(C)C
• InChI: InChI=1/C10H23N/c1-5-7-8-10(6-2)9-11(3)4/h10H,5-9H2,1-4H3/p+1/t10-/m0/s1

Potential Energy
Epot(MMFF94)=14.1524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.309 g/mol
• logS: -2.25567
• SlogP: 1.3473
• Reactive groups: 0

Topological Properties

• Globularity: 0.128923
• Sterimol/B1: 3.20153
• Sterimol/B2: 3.36439
• Sterimol/B3: 3.51224
• Sterimol/B4: 6.36925
• Sterimol/L: 12.4571

Surface and Volume Properties

• Accessible surface: 426.916
• Positive charged surface: 372.737
• Negative charged surface: 54.1789
• Volume: 207
• Hydrophobic surface: 336.305
• Hydrophilic surface: 90.611

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1