PUBCHEM-ZINC04180306

MMsINC code: MMs03096663

• Type: Ionized
• Formula: C₁₇H₂₀N₃O₄-
• SMILES: O1C2CCC1C(C(=O)[O-])C2C(=O)N1CCN(CC1)c1ncccc1
• InChI: InChI=1/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/p-1/t11-,12+,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=76.3727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.364 g/mol
• logS: -1.19394
• SlogP: -0.7263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862671
• Sterimol/B1: 2.46363
• Sterimol/B2: 4.13
• Sterimol/B3: 4.25681
• Sterimol/B4: 5.98875
• Sterimol/L: 16.8415

Surface and Volume Properties

• Accessible surface: 545.823
• Positive charged surface: 379.793
• Negative charged surface: 166.03
• Volume: 306
• Hydrophobic surface: 406.309
• Hydrophilic surface: 139.514

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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