ANALYTICONDISCOVERY-ZINC03839054

MMsINC code: MMs00026353

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₅
• SMILES: o1cccc1C(=O)N1CC(NC(=O)NCC=C)CC1C(=O)N(CC(=O)N)C
• InChI: InChI=1/C17H23N5O5/c1-3-6-19-17(26)20-11-8-12(15(24)21(2)10-14(18)23)22(9-11)16(25)13-5-4-7-27-13/h3-5,7,11-12H,1,6,8-10H2,2H3,(H2,18,23)(H2,19,20,26)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=65.2399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.401 g/mol
• logS: -2.38236
• SlogP: -0.7084
• Reactive groups: 1

Topological Properties

• Globularity: 0.0849568
• Sterimol/B1: 2.37277
• Sterimol/B2: 2.84955
• Sterimol/B3: 5.79542
• Sterimol/B4: 10.3541
• Sterimol/L: 17.4758

Surface and Volume Properties

• Accessible surface: 660.217
• Positive charged surface: 443.997
• Negative charged surface: 216.22
• Volume: 346.75
• Hydrophobic surface: 390.441
• Hydrophilic surface: 269.776

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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