COMGENEX-ZINC06690728

MMsINC code: MMs01186230

• Type: Neutral
• Formula: C₂₄H₂₄FN₃O₃
• SMILES: Fc1ccccc1CC(=O)N1CCCC1c1nc2cc(ccc2n1CC1CC1)C(O)=O
• InChI: InChI=1/C24H24FN3O3/c25-18-5-2-1-4-16(18)13-22(29)27-11-3-6-21(27)23-26-19-12-17(24(30)31)9-10-20(19)28(23)14-15-7-8-15/h1-2,4-5,9-10,12,15,21H,3,6-8,11,13-14H2,(H,30,31)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=80.8698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.472 g/mol
• logS: -4.84539
• SlogP: 4.55167
• Reactive groups: 0

Topological Properties

• Globularity: 0.257392
• Sterimol/B1: 2.4958
• Sterimol/B2: 6.56982
• Sterimol/B3: 6.68789
• Sterimol/B4: 7.18227
• Sterimol/L: 14.6809

Surface and Volume Properties

• Accessible surface: 695.488
• Positive charged surface: 429.973
• Negative charged surface: 265.515
• Volume: 400
• Hydrophobic surface: 534.928
• Hydrophilic surface: 160.56

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0