IBS-ZINC02265506

MMsINC code: MMs01818820

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₅
• SMILES: O=C1N(C2CCCCC2)C(=O)NC(=O)C1/C(/Nc1cc(ccc1)C(O)=O)=C\C
• InChI: InChI=1/C20H23N3O5/c1-2-15(21-13-8-6-7-12(11-13)19(26)27)16-17(24)22-20(28)23(18(16)25)14-9-4-3-5-10-14/h2,6-8,11,14,16,21H,3-5,9-10H2,1H3,(H,26,27)(H,22,24,28)/b15-2+/t16-/m0/s1

Potential Energy
Epot(MMFF94)=64.8285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.42 g/mol
• logS: -3.78835
• SlogP: 2.7278
• Reactive groups: 0

Topological Properties

• Globularity: 0.0711489
• Sterimol/B1: 2.11757
• Sterimol/B2: 2.15177
• Sterimol/B3: 5.80428
• Sterimol/B4: 8.53246
• Sterimol/L: 17.8525

Surface and Volume Properties

• Accessible surface: 618.31
• Positive charged surface: 384.149
• Negative charged surface: 234.161
• Volume: 350.875
• Hydrophobic surface: 399.84
• Hydrophilic surface: 218.47

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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