COMGENEX-ZINC04374984

MMsINC code: MMs01133760

• Type: Neutral
• Formula: C₂₂H₃₁FN₂O₂
• SMILES: Fc1cc(ccc1)Cn1cccc1CN(CC(O)CCC=C)CCCOC
• InChI: InChI=1/C22H31FN2O2/c1-3-4-11-22(26)18-24(12-7-14-27-2)17-21-10-6-13-25(21)16-19-8-5-9-20(23)15-19/h3,5-6,8-10,13,15,22,26H,1,4,7,11-12,14,16-18H2,2H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=80.4416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.5 g/mol
• logS: -3.15805
• SlogP: 4.3739
• Reactive groups: 0

Topological Properties

• Globularity: 0.125044
• Sterimol/B1: 2.20562
• Sterimol/B2: 3.56988
• Sterimol/B3: 5.21988
• Sterimol/B4: 12.138
• Sterimol/L: 16.1675

Surface and Volume Properties

• Accessible surface: 691.221
• Positive charged surface: 454.567
• Negative charged surface: 236.654
• Volume: 390.625
• Hydrophobic surface: 566.619
• Hydrophilic surface: 124.602

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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