ASINEX-ZINC00183468

MMsINC code: MMs00087034

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=41.3184 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: 0.064819
• Sterimol/B1: 2.65858
• Sterimol/B2: 2.72575
• Sterimol/B3: 3.67147
• Sterimol/B4: 6.91649
• Sterimol/L: 14.1658

Surface and Volume Properties

• Accessible surface: 486.695
• Positive charged surface: 373.671
• Negative charged surface: 113.024
• Volume: 257.625
• Hydrophobic surface: 452.39
• Hydrophilic surface: 34.305

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