IBS-ZINC04994250

MMsINC code: MMs01910646

• Type: Neutral
• Formula: C₂₃H₂₅FN₂O₄
• SMILES: Fc1ccccc1C1N(CCCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
• InChI: InChI=1/C23H25FN2O4/c1-25(2)12-7-13-26-20(17-10-4-5-11-18(17)24)19(22(28)23(26)29)21(27)15-8-6-9-16(14-15)30-3/h4-6,8-11,14,20,28H,7,12-13H2,1-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=86.1393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.461 g/mol
• logS: -4.30762
• SlogP: 3.4598
• Reactive groups: 1

Topological Properties

• Globularity: 0.158252
• Sterimol/B1: 2.525
• Sterimol/B2: 4.94154
• Sterimol/B3: 5.57222
• Sterimol/B4: 9.63875
• Sterimol/L: 18.0177

Surface and Volume Properties

• Accessible surface: 686.35
• Positive charged surface: 474.746
• Negative charged surface: 211.605
• Volume: 392.375
• Hydrophobic surface: 565.979
• Hydrophilic surface: 120.371

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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