PUBCHEM-ZINC05736079

MMsINC code: MMs03365970

• Type: Ionized
• Formula: C₁₆H₂₄NO+
• SMILES: O(C)c1cc(ccc1)C12CC([NH+](C)C1C)CCC2
• InChI: InChI=1/C16H23NO/c1-12-16(9-5-7-14(11-16)17(12)2)13-6-4-8-15(10-13)18-3/h4,6,8,10,12,14H,5,7,9,11H2,1-3H3/p+1/t12-,14+,16+/m1/s1

Potential Energy
Epot(MMFF94)=75.1731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.374 g/mol
• logS: -2.52488
• SlogP: 1.7924
• Reactive groups: 0

Topological Properties

• Globularity: 0.163665
• Sterimol/B1: 2.12846
• Sterimol/B2: 3.5706
• Sterimol/B3: 4.65789
• Sterimol/B4: 6.09489
• Sterimol/L: 13.1671

Surface and Volume Properties

• Accessible surface: 478.764
• Positive charged surface: 381.243
• Negative charged surface: 97.5211
• Volume: 270.125
• Hydrophobic surface: 422.875
• Hydrophilic surface: 55.889

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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