ASINEX-ZINC00183472

MMsINC code: MMs00087039

• Type: Neutral
• Formula: C₁₅H₂₃NO
• SMILES: O(C)c1ccccc1CNC1CCCCC1C
• InChI: InChI=1/C15H23NO/c1-12-7-3-5-9-14(12)16-11-13-8-4-6-10-15(13)17-2/h4,6,8,10,12,14,16H,3,5,7,9,11H2,1-2H3/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=44.3136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 233.355 g/mol
• logS: -2.84867
• SlogP: 3.6299
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826971
• Sterimol/B1: 2.22998
• Sterimol/B2: 2.33952
• Sterimol/B3: 4.13906
• Sterimol/B4: 7.42146
• Sterimol/L: 14.0036

Surface and Volume Properties

• Accessible surface: 487.058
• Positive charged surface: 372.864
• Negative charged surface: 114.194
• Volume: 258.875
• Hydrophobic surface: 454.918
• Hydrophilic surface: 32.14

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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