COMGENEX-ZINC06722895

MMsINC code: MMs01193563

• Type: Ionized
• Formula: C₁₇H₂₂N₃O₄-
• SMILES: O(CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-])C
• InChI: InChI=1/C17H23N3O4/c1-4-11(2)20-14-6-5-12(17(22)23)9-13(14)19-15(20)7-8-18-16(21)10-24-3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,21)(H,22,23)/p-1/t11-/m0/s1

Potential Energy
Epot(MMFF94)=47.2682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.38 g/mol
• logS: -2.96669
• SlogP: 0.77137
• Reactive groups: 0

Topological Properties

• Globularity: 0.055268
• Sterimol/B1: 2.28566
• Sterimol/B2: 2.49252
• Sterimol/B3: 5.05376
• Sterimol/B4: 8.00668
• Sterimol/L: 18.6366

Surface and Volume Properties

• Accessible surface: 585.786
• Positive charged surface: 397.221
• Negative charged surface: 188.564
• Volume: 325.375
• Hydrophobic surface: 388.22
• Hydrophilic surface: 197.566

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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