PUBCHEM-ZINC06043651

MMsINC code: MMs03510102

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃
• SMILES: O(C)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)Cc1ncccc1
• InChI: InChI=1/C20H24N2O3/c1-25-18-9-4-6-15(12-18)19(13-17-8-2-3-10-21-17)22-11-5-7-16(14-22)20(23)24/h2-4,6,8-10,12,16,19H,5,7,11,13-14H2,1H3,(H,23,24)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=86.1936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.423 g/mol
• logS: -2.33556
• SlogP: 3.26607
• Reactive groups: 0

Topological Properties

• Globularity: 0.241493
• Sterimol/B1: 3.13477
• Sterimol/B2: 3.40792
• Sterimol/B3: 5.67846
• Sterimol/B4: 8.6643
• Sterimol/L: 15.0104

Surface and Volume Properties

• Accessible surface: 598.291
• Positive charged surface: 421.866
• Negative charged surface: 176.426
• Volume: 335.375
• Hydrophobic surface: 491.545
• Hydrophilic surface: 106.746

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