ASINEX-ZINC04498166

MMsINC code: MMs00343398

• Type: Neutral
• Formula: C₁₄H₂₂N₂O₂
• SMILES: o1cccc1C(=O)NCCNC1CC(CCC1)C
• InChI: InChI=1/C14H22N2O2/c1-11-4-2-5-12(10-11)15-7-8-16-14(17)13-6-3-9-18-13/h3,6,9,11-12,15H,2,4-5,7-8,10H2,1H3,(H,16,17)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=30.6452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.342 g/mol
• logS: -3.03588
• SlogP: 2.1777
• Reactive groups: 0

Topological Properties

• Globularity: 0.058149
• Sterimol/B1: 2.50034
• Sterimol/B2: 3.26094
• Sterimol/B3: 4.82999
• Sterimol/B4: 5.37872
• Sterimol/L: 17.1311

Surface and Volume Properties

• Accessible surface: 516.824
• Positive charged surface: 353.681
• Negative charged surface: 163.143
• Volume: 259.75
• Hydrophobic surface: 423.539
• Hydrophilic surface: 93.285

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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