PUBCHEM-ZINC06389289

MMsINC code: MMs03701766

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃
• SMILES: O(C)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ncccc1
• InChI: InChI=1/C19H22N2O3/c1-24-16-8-4-6-14(12-16)18(17-9-2-3-10-20-17)21-11-5-7-15(13-21)19(22)23/h2-4,6,8-10,12,15,18H,5,7,11,13H2,1H3,(H,22,23)/t15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=81.6136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.396 g/mol
• logS: -2.27409
• SlogP: 3.0717
• Reactive groups: 0

Topological Properties

• Globularity: 0.117312
• Sterimol/B1: 2.76087
• Sterimol/B2: 4.29285
• Sterimol/B3: 4.89452
• Sterimol/B4: 7.85816
• Sterimol/L: 16.3412

Surface and Volume Properties

• Accessible surface: 577.764
• Positive charged surface: 409.649
• Negative charged surface: 168.115
• Volume: 318.5
• Hydrophobic surface: 475.864
• Hydrophilic surface: 101.9

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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